XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 10-Sep-04 16:32:27 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_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.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_13.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -742.651 COOR>REMARK E-NOE_restraints: 46.5086 COOR>REMARK E-CDIH_restraints: 2.3243 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.517206E-02 COOR>REMARK RMS-CDIH_restraints: 0.454117 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 22 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:23:18 created by user: COOR>ATOM 1 HA MET 1 2.893 -0.696 -1.154 1.00 0.00 COOR>ATOM 2 CB MET 1 1.161 -0.448 -2.389 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:03:18 $ X-PLOR>!$RCSfile: waterrefine13.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.626000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.446000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 56.472000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.268000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.439000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.459000 X-PLOR>evaluate ($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= 2131(MAXA= 36000) NBOND= 2098(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 185(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= 2779(MAXA= 36000) NBOND= 2530(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 401(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= 2176(MAXA= 36000) NBOND= 2128(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 200(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= 2824(MAXA= 36000) NBOND= 2560(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 416(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= 2176(MAXA= 36000) NBOND= 2128(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 200(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= 2824(MAXA= 36000) NBOND= 2560(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 416(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= 2176(MAXA= 36000) NBOND= 2128(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 200(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= 2824(MAXA= 36000) NBOND= 2560(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 416(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= 2305(MAXA= 36000) NBOND= 2214(MAXB= 36000) NTHETA= 3721(MAXT= 36000) NGRP= 243(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2362(MAXA= 36000) NBOND= 2252(MAXB= 36000) NTHETA= 3740(MAXT= 36000) NGRP= 262(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= 3010(MAXA= 36000) NBOND= 2684(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 478(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= 2362(MAXA= 36000) NBOND= 2252(MAXB= 36000) NTHETA= 3740(MAXT= 36000) NGRP= 262(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= 3010(MAXA= 36000) NBOND= 2684(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 478(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= 2362(MAXA= 36000) NBOND= 2252(MAXB= 36000) NTHETA= 3740(MAXT= 36000) NGRP= 262(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= 3010(MAXA= 36000) NBOND= 2684(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 478(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= 2368(MAXA= 36000) NBOND= 2256(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 264(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= 3016(MAXA= 36000) NBOND= 2688(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 480(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= 2380(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 268(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= 3028(MAXA= 36000) NBOND= 2696(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 484(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= 2398(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 274(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= 3046(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 490(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= 2398(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 274(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= 3046(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 490(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= 2398(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 274(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= 3046(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 490(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= 2398(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 274(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= 3046(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 490(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= 2398(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 274(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= 3046(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 490(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= 2398(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 274(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= 3046(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 490(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= 2398(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 274(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= 3046(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 490(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= 2398(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 274(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= 3046(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 490(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= 2398(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 274(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= 3046(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 490(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= 2398(MAXA= 36000) NBOND= 2276(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 274(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= 3046(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 490(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= 2452(MAXA= 36000) NBOND= 2312(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 292(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= 3100(MAXA= 36000) NBOND= 2744(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 508(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= 2494(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 306(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= 3142(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 522(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= 2494(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 306(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= 3142(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 522(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= 2494(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 306(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= 3142(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 522(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= 2677(MAXA= 36000) NBOND= 2462(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 367(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= 3325(MAXA= 36000) NBOND= 2894(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 583(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= 2887(MAXA= 36000) NBOND= 2602(MAXB= 36000) NTHETA= 3915(MAXT= 36000) NGRP= 437(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= 3535(MAXA= 36000) NBOND= 3034(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 653(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= 2998(MAXA= 36000) NBOND= 2676(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 474(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= 3646(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 690(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= 3001(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 691(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= 3094(MAXA= 36000) NBOND= 2740(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3742(MAXA= 36000) NBOND= 3172(MAXB= 36000) NTHETA= 4200(MAXT= 36000) NGRP= 722(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= 3331(MAXA= 36000) NBOND= 2898(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 585(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= 3979(MAXA= 36000) NBOND= 3330(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 801(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= 3559(MAXA= 36000) NBOND= 3050(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 661(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= 4207(MAXA= 36000) NBOND= 3482(MAXB= 36000) NTHETA= 4355(MAXT= 36000) NGRP= 877(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= 3616(MAXA= 36000) NBOND= 3088(MAXB= 36000) NTHETA= 4158(MAXT= 36000) NGRP= 680(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= 4264(MAXA= 36000) NBOND= 3520(MAXB= 36000) NTHETA= 4374(MAXT= 36000) NGRP= 896(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= 3616(MAXA= 36000) NBOND= 3088(MAXB= 36000) NTHETA= 4158(MAXT= 36000) NGRP= 680(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= 4264(MAXA= 36000) NBOND= 3520(MAXB= 36000) NTHETA= 4374(MAXT= 36000) NGRP= 896(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= 3748(MAXA= 36000) NBOND= 3176(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 724(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= 4396(MAXA= 36000) NBOND= 3608(MAXB= 36000) NTHETA= 4418(MAXT= 36000) NGRP= 940(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= 4003(MAXA= 36000) NBOND= 3346(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 809(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= 4651(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4503(MAXT= 36000) NGRP= 1025(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= 4021(MAXA= 36000) NBOND= 3358(MAXB= 36000) NTHETA= 4293(MAXT= 36000) NGRP= 815(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= 4669(MAXA= 36000) NBOND= 3790(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1031(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= 4021(MAXA= 36000) NBOND= 3358(MAXB= 36000) NTHETA= 4293(MAXT= 36000) NGRP= 815(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= 4669(MAXA= 36000) NBOND= 3790(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1031(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= 4021(MAXA= 36000) NBOND= 3358(MAXB= 36000) NTHETA= 4293(MAXT= 36000) NGRP= 815(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= 4669(MAXA= 36000) NBOND= 3790(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1031(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= 4024(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 816(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= 4672(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1032(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= 4024(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 816(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= 4672(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1032(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= 4024(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 816(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= 4672(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1032(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= 4024(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 816(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= 4672(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1032(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= 4024(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 816(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= 4672(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1032(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= 4024(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 816(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= 4672(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1032(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= 4030(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 818(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= 4678(MAXA= 36000) NBOND= 3796(MAXB= 36000) NTHETA= 4512(MAXT= 36000) NGRP= 1034(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= 4192(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 4350(MAXT= 36000) NGRP= 872(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= 4840(MAXA= 36000) NBOND= 3904(MAXB= 36000) NTHETA= 4566(MAXT= 36000) NGRP= 1088(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= 4336(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 4398(MAXT= 36000) NGRP= 920(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= 4984(MAXA= 36000) NBOND= 4000(MAXB= 36000) NTHETA= 4614(MAXT= 36000) NGRP= 1136(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= 4339(MAXA= 36000) NBOND= 3570(MAXB= 36000) NTHETA= 4399(MAXT= 36000) NGRP= 921(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= 4987(MAXA= 36000) NBOND= 4002(MAXB= 36000) NTHETA= 4615(MAXT= 36000) NGRP= 1137(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= 4393(MAXA= 36000) NBOND= 3606(MAXB= 36000) NTHETA= 4417(MAXT= 36000) NGRP= 939(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= 5041(MAXA= 36000) NBOND= 4038(MAXB= 36000) NTHETA= 4633(MAXT= 36000) NGRP= 1155(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= 4549(MAXA= 36000) NBOND= 3710(MAXB= 36000) NTHETA= 4469(MAXT= 36000) NGRP= 991(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= 5197(MAXA= 36000) NBOND= 4142(MAXB= 36000) NTHETA= 4685(MAXT= 36000) NGRP= 1207(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= 4666(MAXA= 36000) NBOND= 3788(MAXB= 36000) NTHETA= 4508(MAXT= 36000) NGRP= 1030(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= 5314(MAXA= 36000) NBOND= 4220(MAXB= 36000) NTHETA= 4724(MAXT= 36000) NGRP= 1246(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= 4762(MAXA= 36000) NBOND= 3852(MAXB= 36000) NTHETA= 4540(MAXT= 36000) NGRP= 1062(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= 5410(MAXA= 36000) NBOND= 4284(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1278(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= 4762(MAXA= 36000) NBOND= 3852(MAXB= 36000) NTHETA= 4540(MAXT= 36000) NGRP= 1062(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= 5410(MAXA= 36000) NBOND= 4284(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1278(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= 4987(MAXA= 36000) NBOND= 4002(MAXB= 36000) NTHETA= 4615(MAXT= 36000) NGRP= 1137(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= 5635(MAXA= 36000) NBOND= 4434(MAXB= 36000) NTHETA= 4831(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4124(MAXB= 36000) NTHETA= 4676(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4556(MAXB= 36000) NTHETA= 4892(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5281(MAXA= 36000) NBOND= 4198(MAXB= 36000) NTHETA= 4713(MAXT= 36000) NGRP= 1235(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= 5929(MAXA= 36000) NBOND= 4630(MAXB= 36000) NTHETA= 4929(MAXT= 36000) NGRP= 1451(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= 5281(MAXA= 36000) NBOND= 4198(MAXB= 36000) NTHETA= 4713(MAXT= 36000) NGRP= 1235(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= 5929(MAXA= 36000) NBOND= 4630(MAXB= 36000) NTHETA= 4929(MAXT= 36000) NGRP= 1451(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= 5287(MAXA= 36000) NBOND= 4202(MAXB= 36000) NTHETA= 4715(MAXT= 36000) NGRP= 1237(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= 5935(MAXA= 36000) NBOND= 4634(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1453(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= 5320(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1248(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 5320(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1248(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 5320(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1248(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 5320(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1248(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 5320(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1248(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 5320(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1248(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 5320(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1248(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 5344(MAXA= 36000) NBOND= 4240(MAXB= 36000) NTHETA= 4734(MAXT= 36000) NGRP= 1256(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= 5992(MAXA= 36000) NBOND= 4672(MAXB= 36000) NTHETA= 4950(MAXT= 36000) NGRP= 1472(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= 5359(MAXA= 36000) NBOND= 4250(MAXB= 36000) NTHETA= 4739(MAXT= 36000) NGRP= 1261(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= 6007(MAXA= 36000) NBOND= 4682(MAXB= 36000) NTHETA= 4955(MAXT= 36000) NGRP= 1477(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= 5359(MAXA= 36000) NBOND= 4250(MAXB= 36000) NTHETA= 4739(MAXT= 36000) NGRP= 1261(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= 6007(MAXA= 36000) NBOND= 4682(MAXB= 36000) NTHETA= 4955(MAXT= 36000) NGRP= 1477(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= 5359(MAXA= 36000) NBOND= 4250(MAXB= 36000) NTHETA= 4739(MAXT= 36000) NGRP= 1261(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= 6007(MAXA= 36000) NBOND= 4682(MAXB= 36000) NTHETA= 4955(MAXT= 36000) NGRP= 1477(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= 5515(MAXA= 36000) NBOND= 4354(MAXB= 36000) NTHETA= 4791(MAXT= 36000) NGRP= 1313(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= 6163(MAXA= 36000) NBOND= 4786(MAXB= 36000) NTHETA= 5007(MAXT= 36000) NGRP= 1529(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= 5662(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 4840(MAXT= 36000) NGRP= 1362(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= 6310(MAXA= 36000) NBOND= 4884(MAXB= 36000) NTHETA= 5056(MAXT= 36000) NGRP= 1578(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= 5665(MAXA= 36000) NBOND= 4454(MAXB= 36000) NTHETA= 4841(MAXT= 36000) NGRP= 1363(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= 6313(MAXA= 36000) NBOND= 4886(MAXB= 36000) NTHETA= 5057(MAXT= 36000) NGRP= 1579(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= 5665(MAXA= 36000) NBOND= 4454(MAXB= 36000) NTHETA= 4841(MAXT= 36000) NGRP= 1363(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= 6313(MAXA= 36000) NBOND= 4886(MAXB= 36000) NTHETA= 5057(MAXT= 36000) NGRP= 1579(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= 5773(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1399(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= 6421(MAXA= 36000) NBOND= 4958(MAXB= 36000) NTHETA= 5093(MAXT= 36000) NGRP= 1615(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5905(MAXA= 36000) NBOND= 4614(MAXB= 36000) NTHETA= 4921(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6553(MAXA= 36000) NBOND= 5046(MAXB= 36000) NTHETA= 5137(MAXT= 36000) NGRP= 1659(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= 5905(MAXA= 36000) NBOND= 4614(MAXB= 36000) NTHETA= 4921(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6553(MAXA= 36000) NBOND= 5046(MAXB= 36000) NTHETA= 5137(MAXT= 36000) NGRP= 1659(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= 5905(MAXA= 36000) NBOND= 4614(MAXB= 36000) NTHETA= 4921(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6553(MAXA= 36000) NBOND= 5046(MAXB= 36000) NTHETA= 5137(MAXT= 36000) NGRP= 1659(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= 5905(MAXA= 36000) NBOND= 4614(MAXB= 36000) NTHETA= 4921(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6553(MAXA= 36000) NBOND= 5046(MAXB= 36000) NTHETA= 5137(MAXT= 36000) NGRP= 1659(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= 5905(MAXA= 36000) NBOND= 4614(MAXB= 36000) NTHETA= 4921(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5905(MAXA= 36000) NBOND= 4614(MAXB= 36000) NTHETA= 4921(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 3 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 6 atoms have been selected out of 5905 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 5905 SELRPN: 2 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5905 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5905 SELRPN: 1960 atoms have been selected out of 5905 SELRPN: 1960 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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 5905 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11835 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14983 exclusions, 5043 interactions(1-4) and 9940 GB exclusions NBONDS: found 570488 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10098.703 grad(E)=88.075 E(BOND)=165.662 E(ANGL)=78.653 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2469.200 E(ELEC)=-13810.008 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10188.757 grad(E)=87.904 E(BOND)=169.608 E(ANGL)=84.361 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2460.648 E(ELEC)=-13901.164 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10351.303 grad(E)=87.808 E(BOND)=268.714 E(ANGL)=226.334 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2427.589 E(ELEC)=-14271.731 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10536.761 grad(E)=87.672 E(BOND)=406.682 E(ANGL)=141.403 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2403.412 E(ELEC)=-14486.047 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10618.587 grad(E)=87.709 E(BOND)=668.657 E(ANGL)=88.557 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2376.535 E(ELEC)=-14750.127 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10875.277 grad(E)=87.663 E(BOND)=712.868 E(ANGL)=91.853 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2373.903 E(ELEC)=-15051.692 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11038.617 grad(E)=87.877 E(BOND)=1041.438 E(ANGL)=116.052 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2386.150 E(ELEC)=-15580.048 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11434.146 grad(E)=88.293 E(BOND)=902.245 E(ANGL)=191.485 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2429.971 E(ELEC)=-15955.638 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11436.133 grad(E)=88.201 E(BOND)=901.566 E(ANGL)=170.906 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2425.063 E(ELEC)=-15931.459 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11904.340 grad(E)=87.884 E(BOND)=829.648 E(ANGL)=146.016 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2460.234 E(ELEC)=-16338.029 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11906.907 grad(E)=87.931 E(BOND)=835.969 E(ANGL)=163.504 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2465.660 E(ELEC)=-16369.831 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12068.094 grad(E)=87.823 E(BOND)=543.996 E(ANGL)=148.909 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2454.930 E(ELEC)=-16213.720 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12090.207 grad(E)=87.664 E(BOND)=597.825 E(ANGL)=111.711 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2456.876 E(ELEC)=-16254.409 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12164.706 grad(E)=87.613 E(BOND)=508.848 E(ANGL)=93.294 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2454.792 E(ELEC)=-16219.431 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12186.649 grad(E)=87.663 E(BOND)=449.790 E(ANGL)=99.921 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2453.477 E(ELEC)=-16187.627 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12260.453 grad(E)=87.709 E(BOND)=373.976 E(ANGL)=192.783 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2437.311 E(ELEC)=-16262.313 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12264.966 grad(E)=87.654 E(BOND)=384.768 E(ANGL)=160.338 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2440.032 E(ELEC)=-16247.894 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12377.365 grad(E)=87.638 E(BOND)=344.585 E(ANGL)=157.717 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2432.222 E(ELEC)=-16309.679 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-12493.048 grad(E)=87.782 E(BOND)=374.725 E(ANGL)=167.645 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2427.530 E(ELEC)=-16460.738 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12697.826 grad(E)=87.895 E(BOND)=550.700 E(ANGL)=147.007 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2407.410 E(ELEC)=-16800.734 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-12699.775 grad(E)=87.850 E(BOND)=527.078 E(ANGL)=138.231 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2407.751 E(ELEC)=-16770.625 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570845 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12853.771 grad(E)=87.674 E(BOND)=781.695 E(ANGL)=107.507 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2376.325 E(ELEC)=-17117.088 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-12865.430 grad(E)=87.620 E(BOND)=705.716 E(ANGL)=94.289 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2381.377 E(ELEC)=-17044.603 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-12915.657 grad(E)=87.596 E(BOND)=650.364 E(ANGL)=97.522 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2378.171 E(ELEC)=-17039.504 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12939.693 grad(E)=87.638 E(BOND)=607.439 E(ANGL)=113.533 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2374.462 E(ELEC)=-17032.917 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13011.748 grad(E)=87.672 E(BOND)=477.999 E(ANGL)=121.058 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2381.328 E(ELEC)=-16989.923 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13011.858 grad(E)=87.664 E(BOND)=481.891 E(ANGL)=118.987 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2380.992 E(ELEC)=-16991.519 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13117.887 grad(E)=87.623 E(BOND)=441.783 E(ANGL)=123.171 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2405.139 E(ELEC)=-17085.770 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-13142.951 grad(E)=87.670 E(BOND)=449.351 E(ANGL)=143.697 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2432.766 E(ELEC)=-17166.555 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-13169.613 grad(E)=87.946 E(BOND)=469.352 E(ANGL)=176.333 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2456.593 E(ELEC)=-17269.681 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-13213.101 grad(E)=87.651 E(BOND)=450.240 E(ANGL)=116.298 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2444.220 E(ELEC)=-17221.650 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13310.413 grad(E)=87.589 E(BOND)=512.906 E(ANGL)=102.262 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2461.857 E(ELEC)=-17385.228 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-13333.009 grad(E)=87.636 E(BOND)=603.008 E(ANGL)=111.984 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2480.434 E(ELEC)=-17526.225 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-13411.329 grad(E)=87.643 E(BOND)=712.090 E(ANGL)=110.570 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2515.038 E(ELEC)=-17746.817 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13411.386 grad(E)=87.646 E(BOND)=716.413 E(ANGL)=111.289 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2516.248 E(ELEC)=-17753.126 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571513 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-13511.090 grad(E)=87.650 E(BOND)=623.815 E(ANGL)=107.956 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2556.332 E(ELEC)=-17796.983 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13512.274 grad(E)=87.675 E(BOND)=616.856 E(ANGL)=113.529 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2562.052 E(ELEC)=-17802.501 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13614.672 grad(E)=87.615 E(BOND)=438.745 E(ANGL)=112.817 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2565.000 E(ELEC)=-17729.025 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13615.146 grad(E)=87.622 E(BOND)=430.001 E(ANGL)=115.384 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2565.354 E(ELEC)=-17723.677 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13655.330 grad(E)=87.641 E(BOND)=412.491 E(ANGL)=148.057 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2542.166 E(ELEC)=-17755.835 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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 | ------------------------------------------------------------------------------- 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 5905 X-PLOR> vector do (refx=x) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14983 exclusions, 5043 interactions(1-4) and 9940 GB exclusions NBONDS: found 571603 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 =-13655.330 grad(E)=87.641 E(BOND)=412.491 E(ANGL)=148.057 | | E(DIHE)=948.793 E(IMPR)=0.164 E(VDW )=2542.166 E(ELEC)=-17755.835 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13739.986 grad(E)=81.748 E(BOND)=411.457 E(ANGL)=147.856 | | E(DIHE)=948.779 E(IMPR)=0.164 E(VDW )=2458.884 E(ELEC)=-17755.936 | | E(HARM)=0.001 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=46.489 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14245.287 grad(E)=44.831 E(BOND)=402.989 E(ANGL)=146.178 | | E(DIHE)=948.648 E(IMPR)=44.398 E(VDW )=1920.213 E(ELEC)=-17756.815 | | E(HARM)=0.056 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=46.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14898.914 grad(E)=10.300 E(BOND)=377.845 E(ANGL)=141.573 | | E(DIHE)=948.046 E(IMPR)=44.549 E(VDW )=1285.251 E(ELEC)=-17760.236 | | E(HARM)=1.548 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=60.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14954.795 grad(E)=8.991 E(BOND)=345.973 E(ANGL)=135.036 | | E(DIHE)=947.693 E(IMPR)=42.567 E(VDW )=1274.417 E(ELEC)=-17764.019 | | E(HARM)=1.599 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=59.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-15120.425 grad(E)=6.024 E(BOND)=299.064 E(ANGL)=118.566 | | E(DIHE)=945.447 E(IMPR)=32.326 E(VDW )=1210.503 E(ELEC)=-17788.093 | | E(HARM)=2.715 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=57.665 | | 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= 0.0002 ----------------------- | Etotal =-15236.820 grad(E)=4.610 E(BOND)=309.510 E(ANGL)=111.218 | | E(DIHE)=943.430 E(IMPR)=24.193 E(VDW )=1158.915 E(ELEC)=-17842.227 | | E(HARM)=3.477 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=53.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-15327.078 grad(E)=6.522 E(BOND)=418.109 E(ANGL)=112.689 | | E(DIHE)=939.618 E(IMPR)=17.540 E(VDW )=1074.563 E(ELEC)=-17944.708 | | E(HARM)=6.521 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=46.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-15493.833 grad(E)=6.604 E(BOND)=546.915 E(ANGL)=152.417 | | E(DIHE)=931.751 E(IMPR)=25.128 E(VDW )=950.305 E(ELEC)=-18157.573 | | E(HARM)=17.932 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=33.088 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-15499.741 grad(E)=5.496 E(BOND)=505.424 E(ANGL)=140.598 | | E(DIHE)=932.949 E(IMPR)=23.294 E(VDW )=966.834 E(ELEC)=-18124.305 | | E(HARM)=15.571 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=34.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15625.302 grad(E)=4.877 E(BOND)=496.281 E(ANGL)=162.592 | | E(DIHE)=926.185 E(IMPR)=30.811 E(VDW )=893.610 E(ELEC)=-18200.304 | | E(HARM)=27.772 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=30.518 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15625.897 grad(E)=5.177 E(BOND)=501.304 E(ANGL)=165.769 | | E(DIHE)=925.711 E(IMPR)=31.539 E(VDW )=888.914 E(ELEC)=-18205.862 | | E(HARM)=28.864 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=30.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-15748.906 grad(E)=4.505 E(BOND)=422.149 E(ANGL)=203.300 | | E(DIHE)=919.046 E(IMPR)=43.488 E(VDW )=834.616 E(ELEC)=-18251.695 | | E(HARM)=45.892 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=29.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-15750.485 grad(E)=4.943 E(BOND)=421.520 E(ANGL)=210.567 | | E(DIHE)=918.261 E(IMPR)=45.289 E(VDW )=828.571 E(ELEC)=-18257.459 | | E(HARM)=48.477 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=28.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-15825.468 grad(E)=5.569 E(BOND)=366.452 E(ANGL)=258.067 | | E(DIHE)=913.404 E(IMPR)=58.171 E(VDW )=783.228 E(ELEC)=-18311.728 | | E(HARM)=72.286 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=27.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-15834.082 grad(E)=4.272 E(BOND)=359.999 E(ANGL)=242.669 | | E(DIHE)=914.498 E(IMPR)=54.728 E(VDW )=793.237 E(ELEC)=-18298.691 | | E(HARM)=65.884 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=28.065 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-15920.046 grad(E)=3.152 E(BOND)=322.555 E(ANGL)=240.863 | | E(DIHE)=912.284 E(IMPR)=59.173 E(VDW )=742.819 E(ELEC)=-18321.397 | | E(HARM)=79.963 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=41.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-15922.975 grad(E)=3.715 E(BOND)=323.074 E(ANGL)=242.991 | | E(DIHE)=911.824 E(IMPR)=60.281 E(VDW )=734.846 E(ELEC)=-18326.345 | | E(HARM)=83.421 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=44.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-15986.793 grad(E)=3.993 E(BOND)=325.244 E(ANGL)=238.892 | | E(DIHE)=909.568 E(IMPR)=63.771 E(VDW )=713.046 E(ELEC)=-18398.087 | | E(HARM)=100.542 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=58.427 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15987.209 grad(E)=3.670 E(BOND)=321.475 E(ANGL)=238.241 | | E(DIHE)=909.728 E(IMPR)=63.464 E(VDW )=714.407 E(ELEC)=-18392.756 | | E(HARM)=99.148 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=57.320 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-16066.644 grad(E)=3.028 E(BOND)=343.576 E(ANGL)=229.944 | | E(DIHE)=908.245 E(IMPR)=64.496 E(VDW )=703.282 E(ELEC)=-18494.046 | | E(HARM)=117.268 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=58.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-16073.056 grad(E)=3.946 E(BOND)=366.430 E(ANGL)=232.922 | | E(DIHE)=907.756 E(IMPR)=65.339 E(VDW )=699.999 E(ELEC)=-18532.227 | | E(HARM)=124.997 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=58.859 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-16138.890 grad(E)=4.165 E(BOND)=411.391 E(ANGL)=234.126 | | E(DIHE)=906.183 E(IMPR)=68.874 E(VDW )=697.999 E(ELEC)=-18666.040 | | E(HARM)=156.816 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=48.732 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-16142.858 grad(E)=3.285 E(BOND)=391.777 E(ANGL)=230.333 | | E(DIHE)=906.457 E(IMPR)=67.929 E(VDW )=697.608 E(ELEC)=-18640.333 | | E(HARM)=150.111 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=50.438 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16195.343 grad(E)=2.933 E(BOND)=405.967 E(ANGL)=229.287 | | E(DIHE)=905.696 E(IMPR)=67.838 E(VDW )=708.392 E(ELEC)=-18724.148 | | E(HARM)=167.792 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=41.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16195.687 grad(E)=3.176 E(BOND)=409.993 E(ANGL)=229.964 | | E(DIHE)=905.631 E(IMPR)=67.874 E(VDW )=709.744 E(ELEC)=-18731.525 | | E(HARM)=169.476 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=40.887 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16255.437 grad(E)=2.890 E(BOND)=413.723 E(ANGL)=221.693 | | E(DIHE)=904.987 E(IMPR)=66.056 E(VDW )=720.742 E(ELEC)=-18805.323 | | E(HARM)=186.965 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=34.138 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16258.259 grad(E)=3.563 E(BOND)=423.458 E(ANGL)=221.719 | | E(DIHE)=904.829 E(IMPR)=65.746 E(VDW )=724.841 E(ELEC)=-18825.261 | | E(HARM)=192.154 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=32.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16334.949 grad(E)=3.038 E(BOND)=399.759 E(ANGL)=216.114 | | E(DIHE)=903.433 E(IMPR)=62.429 E(VDW )=718.613 E(ELEC)=-18889.521 | | E(HARM)=216.308 E(CDIH)=2.042 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-16338.924 grad(E)=3.774 E(BOND)=403.594 E(ANGL)=219.177 | | E(DIHE)=903.068 E(IMPR)=61.843 E(VDW )=717.807 E(ELEC)=-18907.928 | | E(HARM)=224.010 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=37.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-16388.001 grad(E)=4.358 E(BOND)=382.514 E(ANGL)=247.501 | | E(DIHE)=900.987 E(IMPR)=60.756 E(VDW )=713.833 E(ELEC)=-19010.834 | | E(HARM)=264.268 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=50.522 | | 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= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-16396.785 grad(E)=2.985 E(BOND)=374.067 E(ANGL)=234.848 | | E(DIHE)=901.545 E(IMPR)=60.755 E(VDW )=713.284 E(ELEC)=-18981.916 | | E(HARM)=252.148 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=46.257 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16438.744 grad(E)=2.384 E(BOND)=350.843 E(ANGL)=238.941 | | E(DIHE)=900.018 E(IMPR)=61.184 E(VDW )=714.151 E(ELEC)=-19027.023 | | E(HARM)=271.767 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=49.655 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16440.129 grad(E)=2.810 E(BOND)=351.534 E(ANGL)=240.935 | | E(DIHE)=899.693 E(IMPR)=61.348 E(VDW )=714.661 E(ELEC)=-19036.822 | | E(HARM)=276.268 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=50.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-16484.040 grad(E)=2.733 E(BOND)=351.966 E(ANGL)=239.085 | | E(DIHE)=897.302 E(IMPR)=62.408 E(VDW )=718.881 E(ELEC)=-19104.940 | | E(HARM)=300.530 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=48.979 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16485.087 grad(E)=3.167 E(BOND)=356.700 E(ANGL)=240.071 | | E(DIHE)=896.890 E(IMPR)=62.682 E(VDW )=719.855 E(ELEC)=-19117.234 | | E(HARM)=305.161 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=48.774 | | 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= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-16535.782 grad(E)=2.612 E(BOND)=379.444 E(ANGL)=242.857 | | E(DIHE)=894.410 E(IMPR)=64.360 E(VDW )=728.446 E(ELEC)=-19224.688 | | E(HARM)=332.699 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=43.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16536.618 grad(E)=2.953 E(BOND)=387.084 E(ANGL)=244.725 | | E(DIHE)=894.070 E(IMPR)=64.694 E(VDW )=729.966 E(ELEC)=-19240.441 | | E(HARM)=337.003 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=43.343 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-16578.497 grad(E)=2.895 E(BOND)=412.444 E(ANGL)=250.960 | | E(DIHE)=891.921 E(IMPR)=65.898 E(VDW )=743.390 E(ELEC)=-19347.130 | | E(HARM)=363.654 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=37.950 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16578.661 grad(E)=2.721 E(BOND)=409.108 E(ANGL)=250.132 | | E(DIHE)=892.041 E(IMPR)=65.795 E(VDW )=742.490 E(ELEC)=-19340.837 | | E(HARM)=361.991 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=38.225 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16940.652 grad(E)=2.728 E(BOND)=409.108 E(ANGL)=250.132 | | E(DIHE)=892.041 E(IMPR)=65.795 E(VDW )=742.490 E(ELEC)=-19340.837 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=38.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16949.409 grad(E)=2.109 E(BOND)=401.752 E(ANGL)=248.527 | | E(DIHE)=891.925 E(IMPR)=65.737 E(VDW )=741.898 E(ELEC)=-19340.003 | | E(HARM)=0.005 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=38.662 | | 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= 0.0002 ----------------------- | Etotal =-16960.772 grad(E)=1.995 E(BOND)=392.401 E(ANGL)=245.193 | | E(DIHE)=891.580 E(IMPR)=65.583 E(VDW )=740.231 E(ELEC)=-19337.480 | | E(HARM)=0.088 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=40.029 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16977.740 grad(E)=1.503 E(BOND)=381.569 E(ANGL)=240.949 | | E(DIHE)=891.284 E(IMPR)=65.152 E(VDW )=738.374 E(ELEC)=-19338.367 | | E(HARM)=0.209 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=41.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16986.159 grad(E)=2.290 E(BOND)=377.517 E(ANGL)=237.681 | | E(DIHE)=890.906 E(IMPR)=64.667 E(VDW )=736.351 E(ELEC)=-19339.575 | | E(HARM)=0.548 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=44.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-17013.003 grad(E)=2.062 E(BOND)=366.087 E(ANGL)=233.538 | | E(DIHE)=890.274 E(IMPR)=64.060 E(VDW )=734.521 E(ELEC)=-19352.722 | | E(HARM)=1.641 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=47.629 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-17013.117 grad(E)=2.197 E(BOND)=366.406 E(ANGL)=233.683 | | E(DIHE)=890.236 E(IMPR)=64.036 E(VDW )=734.436 E(ELEC)=-19353.645 | | E(HARM)=1.748 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=47.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17040.890 grad(E)=2.144 E(BOND)=368.300 E(ANGL)=231.379 | | E(DIHE)=889.556 E(IMPR)=63.554 E(VDW )=734.868 E(ELEC)=-19381.517 | | E(HARM)=3.565 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=46.796 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-17041.281 grad(E)=2.410 E(BOND)=370.913 E(ANGL)=231.773 | | E(DIHE)=889.472 E(IMPR)=63.524 E(VDW )=734.978 E(ELEC)=-19385.244 | | E(HARM)=3.879 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=46.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-17076.448 grad(E)=2.217 E(BOND)=384.997 E(ANGL)=230.921 | | E(DIHE)=888.560 E(IMPR)=63.725 E(VDW )=739.973 E(ELEC)=-19436.466 | | E(HARM)=7.042 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=42.220 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17078.699 grad(E)=2.826 E(BOND)=395.973 E(ANGL)=232.363 | | E(DIHE)=888.281 E(IMPR)=63.903 E(VDW )=741.963 E(ELEC)=-19453.182 | | E(HARM)=8.362 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=40.890 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-17115.935 grad(E)=2.521 E(BOND)=411.944 E(ANGL)=232.958 | | E(DIHE)=887.270 E(IMPR)=65.133 E(VDW )=755.161 E(ELEC)=-19521.445 | | E(HARM)=15.032 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=36.245 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-17115.935 grad(E)=2.523 E(BOND)=411.983 E(ANGL)=232.965 | | E(DIHE)=887.269 E(IMPR)=65.135 E(VDW )=755.175 E(ELEC)=-19521.508 | | E(HARM)=15.039 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=36.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-17149.438 grad(E)=2.377 E(BOND)=409.554 E(ANGL)=230.385 | | E(DIHE)=885.659 E(IMPR)=65.835 E(VDW )=764.013 E(ELEC)=-19564.670 | | E(HARM)=21.978 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=36.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17149.956 grad(E)=2.688 E(BOND)=412.357 E(ANGL)=230.688 | | E(DIHE)=885.436 E(IMPR)=65.959 E(VDW )=765.335 E(ELEC)=-19570.755 | | E(HARM)=23.096 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=36.429 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17190.822 grad(E)=2.259 E(BOND)=407.896 E(ANGL)=232.021 | | E(DIHE)=883.314 E(IMPR)=66.728 E(VDW )=772.374 E(ELEC)=-19627.522 | | E(HARM)=33.194 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=39.807 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17192.561 grad(E)=2.752 E(BOND)=412.633 E(ANGL)=234.085 | | E(DIHE)=882.792 E(IMPR)=66.990 E(VDW )=774.515 E(ELEC)=-19641.962 | | E(HARM)=36.141 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=40.747 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17229.576 grad(E)=3.036 E(BOND)=405.673 E(ANGL)=238.866 | | E(DIHE)=880.374 E(IMPR)=67.992 E(VDW )=786.102 E(ELEC)=-19709.545 | | E(HARM)=52.278 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=46.254 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-17230.213 grad(E)=2.663 E(BOND)=402.850 E(ANGL)=237.585 | | E(DIHE)=880.642 E(IMPR)=67.836 E(VDW )=784.592 E(ELEC)=-19701.702 | | E(HARM)=50.214 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=45.571 | | 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 572673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-17266.200 grad(E)=2.534 E(BOND)=392.831 E(ANGL)=238.505 | | E(DIHE)=878.281 E(IMPR)=68.096 E(VDW )=795.023 E(ELEC)=-19753.895 | | E(HARM)=65.618 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=47.452 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17266.218 grad(E)=2.592 E(BOND)=393.190 E(ANGL)=238.671 | | E(DIHE)=878.228 E(IMPR)=68.110 E(VDW )=795.283 E(ELEC)=-19755.110 | | E(HARM)=66.008 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=47.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17300.884 grad(E)=2.660 E(BOND)=394.679 E(ANGL)=242.721 | | E(DIHE)=876.229 E(IMPR)=67.284 E(VDW )=809.698 E(ELEC)=-19821.170 | | E(HARM)=83.097 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=44.927 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-17300.891 grad(E)=2.696 E(BOND)=395.048 E(ANGL)=242.858 | | E(DIHE)=876.202 E(IMPR)=67.277 E(VDW )=809.907 E(ELEC)=-19822.086 | | E(HARM)=83.352 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=44.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-17341.924 grad(E)=2.200 E(BOND)=393.003 E(ANGL)=241.112 | | E(DIHE)=874.037 E(IMPR)=66.350 E(VDW )=829.643 E(ELEC)=-19891.888 | | E(HARM)=102.730 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=40.715 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17343.383 grad(E)=2.616 E(BOND)=397.980 E(ANGL)=242.081 | | E(DIHE)=873.555 E(IMPR)=66.239 E(VDW )=834.424 E(ELEC)=-19907.899 | | E(HARM)=107.553 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=39.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-17369.646 grad(E)=3.377 E(BOND)=411.022 E(ANGL)=236.386 | | E(DIHE)=870.900 E(IMPR)=65.265 E(VDW )=857.133 E(ELEC)=-19983.248 | | E(HARM)=132.753 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=37.104 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-17373.185 grad(E)=2.425 E(BOND)=399.823 E(ANGL)=236.297 | | E(DIHE)=871.565 E(IMPR)=65.434 E(VDW )=851.075 E(ELEC)=-19963.826 | | E(HARM)=125.909 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=37.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-17406.991 grad(E)=2.018 E(BOND)=407.623 E(ANGL)=232.395 | | E(DIHE)=869.947 E(IMPR)=64.475 E(VDW )=861.307 E(ELEC)=-20025.234 | | E(HARM)=141.992 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=38.403 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17410.995 grad(E)=2.742 E(BOND)=420.050 E(ANGL)=232.724 | | E(DIHE)=869.211 E(IMPR)=64.171 E(VDW )=866.563 E(ELEC)=-20055.172 | | E(HARM)=150.358 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=38.807 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-17444.725 grad(E)=2.801 E(BOND)=435.837 E(ANGL)=229.778 | | E(DIHE)=867.036 E(IMPR)=63.901 E(VDW )=878.894 E(ELEC)=-20141.089 | | E(HARM)=176.515 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=42.763 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-17445.150 grad(E)=2.515 E(BOND)=431.553 E(ANGL)=229.408 | | E(DIHE)=867.239 E(IMPR)=63.886 E(VDW )=877.540 E(ELEC)=-20132.447 | | E(HARM)=173.740 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=42.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17475.814 grad(E)=2.186 E(BOND)=425.369 E(ANGL)=225.049 | | E(DIHE)=864.937 E(IMPR)=64.244 E(VDW )=885.385 E(ELEC)=-20182.873 | | E(HARM)=194.212 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=45.732 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17475.942 grad(E)=2.329 E(BOND)=426.391 E(ANGL)=225.045 | | E(DIHE)=864.782 E(IMPR)=64.289 E(VDW )=885.983 E(ELEC)=-20186.358 | | E(HARM)=195.695 E(CDIH)=2.251 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17502.948 grad(E)=2.240 E(BOND)=415.254 E(ANGL)=229.517 | | E(DIHE)=861.955 E(IMPR)=65.773 E(VDW )=894.800 E(ELEC)=-20233.799 | | E(HARM)=214.752 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=47.596 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17502.967 grad(E)=2.296 E(BOND)=415.458 E(ANGL)=229.748 | | E(DIHE)=861.880 E(IMPR)=65.820 E(VDW )=895.051 E(ELEC)=-20235.066 | | E(HARM)=215.283 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=47.643 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17527.235 grad(E)=2.329 E(BOND)=402.372 E(ANGL)=233.870 | | E(DIHE)=859.071 E(IMPR)=67.697 E(VDW )=904.867 E(ELEC)=-20278.124 | | E(HARM)=234.485 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=46.980 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-17527.398 grad(E)=2.146 E(BOND)=401.856 E(ANGL)=233.261 | | E(DIHE)=859.275 E(IMPR)=67.540 E(VDW )=904.076 E(ELEC)=-20274.861 | | E(HARM)=232.969 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=47.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17554.463 grad(E)=1.746 E(BOND)=392.971 E(ANGL)=238.090 | | E(DIHE)=856.647 E(IMPR)=69.101 E(VDW )=907.413 E(ELEC)=-20312.800 | | E(HARM)=248.137 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=44.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17556.634 grad(E)=2.260 E(BOND)=395.328 E(ANGL)=241.198 | | E(DIHE)=855.729 E(IMPR)=69.776 E(VDW )=908.955 E(ELEC)=-20327.097 | | E(HARM)=254.157 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=43.628 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17579.214 grad(E)=2.657 E(BOND)=413.305 E(ANGL)=257.039 | | E(DIHE)=852.437 E(IMPR)=72.784 E(VDW )=911.649 E(ELEC)=-20404.984 | | E(HARM)=275.624 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=40.486 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24563 32.36614 21.94670 velocity [A/ps] : 0.00503 -0.00902 0.00534 ang. mom. [amu A/ps] : 60742.21652 -30907.42091 99103.77965 kin. ener. [Kcal/mol] : 0.04771 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24563 32.36614 21.94670 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16098.052 E(kin)=1756.786 temperature=99.809 | | Etotal =-17854.838 grad(E)=2.722 E(BOND)=413.305 E(ANGL)=257.039 | | E(DIHE)=852.437 E(IMPR)=72.784 E(VDW )=911.649 E(ELEC)=-20404.984 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=40.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14483.219 E(kin)=1563.679 temperature=88.838 | | Etotal =-16046.898 grad(E)=16.429 E(BOND)=952.215 E(ANGL)=651.978 | | E(DIHE)=847.363 E(IMPR)=92.486 E(VDW )=858.816 E(ELEC)=-20074.405 | | E(HARM)=567.319 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=54.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15092.265 E(kin)=1500.194 temperature=85.231 | | Etotal =-16592.459 grad(E)=13.585 E(BOND)=754.817 E(ANGL)=535.604 | | E(DIHE)=849.846 E(IMPR)=82.871 E(VDW )=927.624 E(ELEC)=-20236.752 | | E(HARM)=442.546 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=47.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=513.788 E(kin)=179.333 temperature=10.188 | | Etotal =421.471 grad(E)=2.357 E(BOND)=96.356 E(ANGL)=88.342 | | E(DIHE)=1.220 E(IMPR)=5.895 E(VDW )=43.588 E(ELEC)=130.997 | | E(HARM)=198.643 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=3.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14688.108 E(kin)=1766.193 temperature=100.343 | | Etotal =-16454.302 grad(E)=15.771 E(BOND)=784.898 E(ANGL)=607.440 | | E(DIHE)=839.120 E(IMPR)=83.900 E(VDW )=995.210 E(ELEC)=-20326.034 | | E(HARM)=505.571 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=51.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14565.323 E(kin)=1801.644 temperature=102.357 | | Etotal =-16366.966 grad(E)=14.826 E(BOND)=805.540 E(ANGL)=581.796 | | E(DIHE)=842.605 E(IMPR)=90.336 E(VDW )=940.943 E(ELEC)=-20250.361 | | E(HARM)=567.171 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=51.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.242 E(kin)=126.456 temperature=7.184 | | Etotal =140.873 grad(E)=1.606 E(BOND)=93.801 E(ANGL)=68.223 | | E(DIHE)=2.126 E(IMPR)=3.145 E(VDW )=42.041 E(ELEC)=77.771 | | E(HARM)=35.215 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=3.832 | | 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)=-14828.794 E(kin)=1650.919 temperature=93.794 | | Etotal =-16479.713 grad(E)=14.206 E(BOND)=780.179 E(ANGL)=558.700 | | E(DIHE)=846.225 E(IMPR)=86.603 E(VDW )=934.283 E(ELEC)=-20243.556 | | E(HARM)=504.858 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=49.240 | | 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 100 steps ----------------------- | E(kin)+E(total)=451.446 E(kin)=216.319 temperature=12.290 | | Etotal =333.846 grad(E)=2.110 E(BOND)=98.411 E(ANGL)=82.236 | | E(DIHE)=4.014 E(IMPR)=6.021 E(VDW )=43.336 E(ELEC)=107.938 | | E(HARM)=155.667 E(CDIH)=0.934 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 573675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14686.487 E(kin)=1832.426 temperature=104.106 | | Etotal =-16518.913 grad(E)=13.740 E(BOND)=770.166 E(ANGL)=546.633 | | E(DIHE)=846.322 E(IMPR)=84.605 E(VDW )=878.570 E(ELEC)=-20221.577 | | E(HARM)=529.853 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=42.484 | | 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)=-14692.339 E(kin)=1761.911 temperature=100.100 | | Etotal =-16454.249 grad(E)=14.482 E(BOND)=790.409 E(ANGL)=564.994 | | E(DIHE)=842.442 E(IMPR)=84.075 E(VDW )=938.253 E(ELEC)=-20230.735 | | E(HARM)=504.197 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=47.921 | | 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)=17.353 E(kin)=102.234 temperature=5.808 | | Etotal =98.622 grad(E)=1.285 E(BOND)=77.596 E(ANGL)=44.834 | | E(DIHE)=2.221 E(IMPR)=0.364 E(VDW )=41.823 E(ELEC)=43.252 | | E(HARM)=12.644 E(CDIH)=0.505 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 150 steps ----------------------------- | E(kin)+E(total)=-14783.309 E(kin)=1687.916 temperature=95.896 | | Etotal =-16471.225 grad(E)=14.298 E(BOND)=783.589 E(ANGL)=560.798 | | E(DIHE)=844.964 E(IMPR)=85.760 E(VDW )=935.606 E(ELEC)=-20239.282 | | E(HARM)=504.638 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=48.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=374.309 E(kin)=193.436 temperature=10.990 | | Etotal =278.726 grad(E)=1.880 E(BOND)=92.123 E(ANGL)=72.023 | | E(DIHE)=3.945 E(IMPR)=5.063 E(VDW )=42.879 E(ELEC)=91.799 | | E(HARM)=127.312 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14732.948 E(kin)=1691.033 temperature=96.073 | | Etotal =-16423.980 grad(E)=14.809 E(BOND)=798.937 E(ANGL)=579.200 | | E(DIHE)=855.506 E(IMPR)=87.739 E(VDW )=918.615 E(ELEC)=-20240.597 | | E(HARM)=526.139 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=47.808 | | 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)=-14709.851 E(kin)=1766.322 temperature=100.350 | | Etotal =-16476.174 grad(E)=14.481 E(BOND)=771.524 E(ANGL)=560.311 | | E(DIHE)=849.164 E(IMPR)=89.506 E(VDW )=924.316 E(ELEC)=-20262.485 | | E(HARM)=539.941 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=47.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.598 E(kin)=70.974 temperature=4.032 | | Etotal =66.883 grad(E)=0.659 E(BOND)=68.398 E(ANGL)=27.728 | | E(DIHE)=2.490 E(IMPR)=2.181 E(VDW )=18.987 E(ELEC)=43.264 | | E(HARM)=10.136 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=3.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14764.944 E(kin)=1707.518 temperature=97.010 | | Etotal =-16472.462 grad(E)=14.344 E(BOND)=780.573 E(ANGL)=560.676 | | E(DIHE)=846.014 E(IMPR)=86.697 E(VDW )=932.784 E(ELEC)=-20245.083 | | E(HARM)=513.464 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=48.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=325.789 E(kin)=174.571 temperature=9.918 | | Etotal =243.699 grad(E)=1.663 E(BOND)=86.959 E(ANGL)=63.897 | | E(DIHE)=4.066 E(IMPR)=4.800 E(VDW )=38.639 E(ELEC)=83.001 | | E(HARM)=111.425 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=3.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24182 32.36709 21.95034 velocity [A/ps] : -0.00706 0.03048 -0.00723 ang. mom. [amu A/ps] : 3715.93636 -33497.47674 182264.52552 kin. ener. [Kcal/mol] : 0.36375 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24182 32.36709 21.95034 velocity [A/ps] : 0.00908 0.02256 -0.01865 ang. mom. [amu A/ps] : 161784.59022-168304.72399 32569.54756 kin. ener. [Kcal/mol] : 0.33137 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24182 32.36709 21.95034 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13404.368 E(kin)=3545.751 temperature=201.445 | | Etotal =-16950.119 grad(E)=14.497 E(BOND)=798.937 E(ANGL)=579.200 | | E(DIHE)=855.506 E(IMPR)=87.739 E(VDW )=918.615 E(ELEC)=-20240.597 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=47.808 | | 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 574014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11090.929 E(kin)=3328.175 temperature=189.084 | | Etotal =-14419.104 grad(E)=23.711 E(BOND)=1555.098 E(ANGL)=1014.364 | | E(DIHE)=844.496 E(IMPR)=109.427 E(VDW )=838.216 E(ELEC)=-19868.128 | | E(HARM)=1021.848 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=59.137 | | 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)=-12001.095 E(kin)=3143.100 temperature=178.570 | | Etotal =-15144.195 grad(E)=21.449 E(BOND)=1272.601 E(ANGL)=889.456 | | E(DIHE)=848.357 E(IMPR)=95.973 E(VDW )=950.441 E(ELEC)=-20069.096 | | E(HARM)=810.402 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=51.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=751.000 E(kin)=221.363 temperature=12.576 | | Etotal =629.873 grad(E)=1.923 E(BOND)=128.892 E(ANGL)=106.935 | | E(DIHE)=3.717 E(IMPR)=6.911 E(VDW )=59.133 E(ELEC)=163.067 | | E(HARM)=347.841 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=4.545 | | 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 574779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11251.822 E(kin)=3515.009 temperature=199.699 | | Etotal =-14766.831 grad(E)=23.461 E(BOND)=1395.793 E(ANGL)=1046.953 | | E(DIHE)=834.175 E(IMPR)=97.463 E(VDW )=1049.475 E(ELEC)=-20137.669 | | E(HARM)=881.544 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=58.120 | | 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)=-11133.429 E(kin)=3552.921 temperature=201.853 | | Etotal =-14686.350 grad(E)=22.886 E(BOND)=1391.436 E(ANGL)=992.967 | | E(DIHE)=839.630 E(IMPR)=103.425 E(VDW )=925.928 E(ELEC)=-19957.628 | | E(HARM)=954.651 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=56.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.472 E(kin)=118.312 temperature=6.722 | | Etotal =133.666 grad(E)=1.004 E(BOND)=100.916 E(ANGL)=69.810 | | E(DIHE)=2.904 E(IMPR)=2.712 E(VDW )=61.005 E(ELEC)=102.741 | | E(HARM)=38.022 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=2.284 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11567.262 E(kin)=3348.011 temperature=190.211 | | Etotal =-14915.273 grad(E)=22.168 E(BOND)=1332.019 E(ANGL)=941.212 | | E(DIHE)=843.994 E(IMPR)=99.699 E(VDW )=938.184 E(ELEC)=-20013.362 | | E(HARM)=882.527 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=54.162 | | 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)=687.008 E(kin)=271.087 temperature=15.401 | | Etotal =509.617 grad(E)=1.694 E(BOND)=130.112 E(ANGL)=104.081 | | E(DIHE)=5.492 E(IMPR)=6.438 E(VDW )=61.314 E(ELEC)=147.240 | | E(HARM)=257.723 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=4.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11208.233 E(kin)=3563.135 temperature=202.433 | | Etotal =-14771.368 grad(E)=22.364 E(BOND)=1334.350 E(ANGL)=952.519 | | E(DIHE)=850.946 E(IMPR)=101.754 E(VDW )=919.362 E(ELEC)=-19960.020 | | E(HARM)=963.955 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=60.656 | | 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)=-11236.422 E(kin)=3513.518 temperature=199.614 | | Etotal =-14749.940 grad(E)=22.682 E(BOND)=1374.992 E(ANGL)=966.686 | | E(DIHE)=842.908 E(IMPR)=96.473 E(VDW )=989.794 E(ELEC)=-20005.191 | | E(HARM)=921.024 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=56.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.080 E(kin)=98.124 temperature=5.575 | | Etotal =96.486 grad(E)=0.925 E(BOND)=81.402 E(ANGL)=49.758 | | E(DIHE)=4.393 E(IMPR)=2.958 E(VDW )=48.876 E(ELEC)=55.111 | | E(HARM)=27.010 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=4.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11456.982 E(kin)=3403.180 temperature=193.346 | | Etotal =-14860.162 grad(E)=22.339 E(BOND)=1346.343 E(ANGL)=949.703 | | E(DIHE)=843.632 E(IMPR)=98.624 E(VDW )=955.388 E(ELEC)=-20010.638 | | E(HARM)=895.359 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=54.908 | | 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 150 steps ----------------------- | E(kin)+E(total)=582.291 E(kin)=241.431 temperature=13.716 | | Etotal =426.986 grad(E)=1.502 E(BOND)=117.920 E(ANGL)=90.506 | | E(DIHE)=5.177 E(IMPR)=5.732 E(VDW )=62.406 E(ELEC)=124.420 | | E(HARM)=211.786 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=4.547 | | 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 574628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11318.840 E(kin)=3589.909 temperature=203.954 | | Etotal =-14908.748 grad(E)=22.036 E(BOND)=1315.727 E(ANGL)=945.394 | | E(DIHE)=852.580 E(IMPR)=100.863 E(VDW )=974.307 E(ELEC)=-20043.290 | | E(HARM)=886.171 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=54.418 | | 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)=-11255.440 E(kin)=3540.062 temperature=201.122 | | Etotal =-14795.503 grad(E)=22.652 E(BOND)=1362.765 E(ANGL)=961.737 | | E(DIHE)=854.790 E(IMPR)=101.159 E(VDW )=933.618 E(ELEC)=-20023.827 | | E(HARM)=952.126 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=55.697 | | 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)=29.368 E(kin)=70.207 temperature=3.989 | | Etotal =75.133 grad(E)=0.550 E(BOND)=86.665 E(ANGL)=34.742 | | E(DIHE)=1.529 E(IMPR)=1.491 E(VDW )=17.123 E(ELEC)=62.452 | | E(HARM)=29.706 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11406.596 E(kin)=3437.400 temperature=195.290 | | Etotal =-14843.997 grad(E)=22.417 E(BOND)=1350.449 E(ANGL)=952.711 | | E(DIHE)=846.422 E(IMPR)=99.258 E(VDW )=949.945 E(ELEC)=-20013.935 | | E(HARM)=909.551 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=55.105 | | 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 200 steps ----------------------- | E(kin)+E(total)=511.985 E(kin)=220.141 temperature=12.507 | | Etotal =372.737 grad(E)=1.337 E(BOND)=111.163 E(ANGL)=80.452 | | E(DIHE)=6.636 E(IMPR)=5.139 E(VDW )=55.525 E(ELEC)=112.329 | | E(HARM)=185.647 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=4.807 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24345 32.36739 21.95115 velocity [A/ps] : 0.00644 -0.00102 0.01087 ang. mom. [amu A/ps] : 211323.89555-157409.80836 126270.80707 kin. ener. [Kcal/mol] : 0.05673 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24345 32.36739 21.95115 velocity [A/ps] : -0.01015 0.03090 0.00106 ang. mom. [amu A/ps] :-188523.78735 -91537.99399-205944.97761 kin. ener. [Kcal/mol] : 0.37369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24345 32.36739 21.95115 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10546.348 E(kin)=5248.571 temperature=298.188 | | Etotal =-15794.920 grad(E)=21.620 E(BOND)=1315.727 E(ANGL)=945.394 | | E(DIHE)=852.580 E(IMPR)=100.863 E(VDW )=974.307 E(ELEC)=-20043.290 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=54.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7554.303 E(kin)=5145.035 temperature=292.306 | | Etotal =-12699.338 grad(E)=29.003 E(BOND)=2033.404 E(ANGL)=1461.144 | | E(DIHE)=850.217 E(IMPR)=129.119 E(VDW )=853.343 E(ELEC)=-19564.739 | | E(HARM)=1462.358 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=62.320 | | 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)=-8771.092 E(kin)=4791.955 temperature=272.246 | | Etotal =-13563.047 grad(E)=27.245 E(BOND)=1817.149 E(ANGL)=1286.198 | | E(DIHE)=854.227 E(IMPR)=112.809 E(VDW )=979.442 E(ELEC)=-19834.716 | | E(HARM)=1156.790 E(CDIH)=8.196 E(NCS )=0.000 E(NOE )=56.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=990.595 E(kin)=258.709 temperature=14.698 | | Etotal =848.607 grad(E)=1.708 E(BOND)=151.025 E(ANGL)=125.235 | | E(DIHE)=1.929 E(IMPR)=7.408 E(VDW )=67.860 E(ELEC)=196.775 | | E(HARM)=500.372 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=1.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7596.456 E(kin)=5285.272 temperature=300.273 | | Etotal =-12881.728 grad(E)=29.634 E(BOND)=2022.649 E(ANGL)=1483.487 | | E(DIHE)=848.265 E(IMPR)=114.050 E(VDW )=1070.507 E(ELEC)=-19839.923 | | E(HARM)=1346.097 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=66.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7544.392 E(kin)=5292.636 temperature=300.692 | | Etotal =-12837.028 grad(E)=28.999 E(BOND)=1999.872 E(ANGL)=1431.684 | | E(DIHE)=853.429 E(IMPR)=119.812 E(VDW )=966.982 E(ELEC)=-19634.390 | | E(HARM)=1356.261 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=60.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.557 E(kin)=102.115 temperature=5.801 | | Etotal =105.361 grad(E)=0.822 E(BOND)=88.667 E(ANGL)=63.406 | | E(DIHE)=3.390 E(IMPR)=4.411 E(VDW )=69.979 E(ELEC)=112.977 | | E(HARM)=23.420 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=3.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8157.742 E(kin)=5042.295 temperature=286.469 | | Etotal =-13200.037 grad(E)=28.122 E(BOND)=1908.510 E(ANGL)=1358.941 | | E(DIHE)=853.828 E(IMPR)=116.311 E(VDW )=973.212 E(ELEC)=-19734.553 | | E(HARM)=1256.526 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=58.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=931.203 E(kin)=318.354 temperature=18.087 | | Etotal =705.261 grad(E)=1.602 E(BOND)=153.890 E(ANGL)=123.059 | | E(DIHE)=2.787 E(IMPR)=7.030 E(VDW )=69.209 E(ELEC)=189.142 | | E(HARM)=367.977 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7610.862 E(kin)=5241.410 temperature=297.781 | | Etotal =-12852.272 grad(E)=29.010 E(BOND)=1974.027 E(ANGL)=1408.676 | | E(DIHE)=862.340 E(IMPR)=110.957 E(VDW )=960.176 E(ELEC)=-19611.611 | | E(HARM)=1380.048 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=56.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7640.856 E(kin)=5280.350 temperature=299.994 | | Etotal =-12921.205 grad(E)=28.823 E(BOND)=1970.527 E(ANGL)=1415.819 | | E(DIHE)=852.374 E(IMPR)=110.235 E(VDW )=995.533 E(ELEC)=-19657.470 | | E(HARM)=1315.916 E(CDIH)=9.832 E(NCS )=0.000 E(NOE )=66.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.937 E(kin)=74.272 temperature=4.220 | | Etotal =74.299 grad(E)=0.530 E(BOND)=72.402 E(ANGL)=46.000 | | E(DIHE)=4.130 E(IMPR)=2.783 E(VDW )=35.400 E(ELEC)=67.526 | | E(HARM)=26.382 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7985.447 E(kin)=5121.647 temperature=290.977 | | Etotal =-13107.093 grad(E)=28.356 E(BOND)=1929.183 E(ANGL)=1377.901 | | E(DIHE)=853.343 E(IMPR)=114.286 E(VDW )=980.653 E(ELEC)=-19708.859 | | E(HARM)=1276.323 E(CDIH)=8.824 E(NCS )=0.000 E(NOE )=61.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=798.488 E(kin)=286.353 temperature=16.269 | | Etotal =592.210 grad(E)=1.383 E(BOND)=135.610 E(ANGL)=107.331 | | E(DIHE)=3.367 E(IMPR)=6.613 E(VDW )=61.006 E(ELEC)=163.371 | | E(HARM)=302.138 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=4.857 | | 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 574939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7768.369 E(kin)=5462.724 temperature=310.355 | | Etotal =-13231.093 grad(E)=27.610 E(BOND)=1825.583 E(ANGL)=1312.613 | | E(DIHE)=866.417 E(IMPR)=108.516 E(VDW )=1058.857 E(ELEC)=-19722.436 | | E(HARM)=1250.897 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=58.252 | | 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)=-7690.086 E(kin)=5310.805 temperature=301.724 | | Etotal =-13000.890 grad(E)=28.753 E(BOND)=1967.027 E(ANGL)=1397.095 | | E(DIHE)=867.364 E(IMPR)=110.387 E(VDW )=973.521 E(ELEC)=-19732.385 | | E(HARM)=1348.643 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=57.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.095 E(kin)=72.146 temperature=4.099 | | Etotal =90.238 grad(E)=0.544 E(BOND)=84.602 E(ANGL)=41.390 | | E(DIHE)=4.138 E(IMPR)=1.577 E(VDW )=53.519 E(ELEC)=74.300 | | E(HARM)=44.320 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=0.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7911.606 E(kin)=5168.936 temperature=293.664 | | Etotal =-13080.543 grad(E)=28.455 E(BOND)=1938.644 E(ANGL)=1382.699 | | E(DIHE)=856.849 E(IMPR)=113.311 E(VDW )=978.870 E(ELEC)=-19714.740 | | E(HARM)=1294.403 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=60.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=703.818 E(kin)=263.645 temperature=14.979 | | Etotal =516.900 grad(E)=1.240 E(BOND)=125.899 E(ANGL)=95.589 | | E(DIHE)=7.046 E(IMPR)=6.023 E(VDW )=59.303 E(ELEC)=146.634 | | E(HARM)=264.457 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=4.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23700 32.36474 21.95202 velocity [A/ps] : 0.00984 -0.01055 -0.00393 ang. mom. [amu A/ps] : 21753.08095-214477.14513 -13388.24445 kin. ener. [Kcal/mol] : 0.07890 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23700 32.36474 21.95202 velocity [A/ps] : 0.03258 -0.01855 -0.00441 ang. mom. [amu A/ps] : -54517.73028-158531.63457 184685.10548 kin. ener. [Kcal/mol] : 0.50263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23700 32.36474 21.95202 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7463.513 E(kin)=7018.478 temperature=398.742 | | Etotal =-14481.990 grad(E)=27.119 E(BOND)=1825.583 E(ANGL)=1312.613 | | E(DIHE)=866.417 E(IMPR)=108.516 E(VDW )=1058.857 E(ELEC)=-19722.436 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=58.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3957.786 E(kin)=6702.641 temperature=380.798 | | Etotal =-10660.427 grad(E)=34.602 E(BOND)=2709.000 E(ANGL)=1874.064 | | E(DIHE)=857.947 E(IMPR)=142.829 E(VDW )=845.714 E(ELEC)=-19030.003 | | E(HARM)=1863.277 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=64.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5452.578 E(kin)=6462.911 temperature=367.179 | | Etotal =-11915.489 grad(E)=31.939 E(BOND)=2341.302 E(ANGL)=1721.603 | | E(DIHE)=863.562 E(IMPR)=123.652 E(VDW )=996.794 E(ELEC)=-19481.748 | | E(HARM)=1443.406 E(CDIH)=12.857 E(NCS )=0.000 E(NOE )=63.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1161.582 E(kin)=270.719 temperature=15.380 | | Etotal =1029.138 grad(E)=1.619 E(BOND)=176.112 E(ANGL)=142.316 | | E(DIHE)=6.762 E(IMPR)=11.234 E(VDW )=103.681 E(ELEC)=264.765 | | E(HARM)=630.375 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=2.098 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3992.103 E(kin)=7045.690 temperature=400.288 | | Etotal =-11037.793 grad(E)=34.325 E(BOND)=2520.637 E(ANGL)=1964.589 | | E(DIHE)=857.490 E(IMPR)=128.649 E(VDW )=1041.382 E(ELEC)=-19315.212 | | E(HARM)=1666.480 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=85.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3908.866 E(kin)=7055.219 temperature=400.830 | | Etotal =-10964.085 grad(E)=33.735 E(BOND)=2549.828 E(ANGL)=1881.020 | | E(DIHE)=856.015 E(IMPR)=131.232 E(VDW )=928.587 E(ELEC)=-19131.677 | | E(HARM)=1737.474 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=70.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.510 E(kin)=108.303 temperature=6.153 | | Etotal =117.613 grad(E)=0.692 E(BOND)=104.602 E(ANGL)=75.826 | | E(DIHE)=2.933 E(IMPR)=5.783 E(VDW )=70.010 E(ELEC)=123.432 | | E(HARM)=37.134 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=10.255 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4680.722 E(kin)=6759.065 temperature=384.004 | | Etotal =-11439.787 grad(E)=32.837 E(BOND)=2445.565 E(ANGL)=1801.311 | | E(DIHE)=859.788 E(IMPR)=127.442 E(VDW )=962.691 E(ELEC)=-19306.712 | | E(HARM)=1590.440 E(CDIH)=12.811 E(NCS )=0.000 E(NOE )=66.877 | | 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 100 steps ----------------------- | E(kin)+E(total)=1127.483 E(kin)=360.855 temperature=20.501 | | Etotal =873.368 grad(E)=1.535 E(BOND)=178.464 E(ANGL)=139.123 | | E(DIHE)=6.435 E(IMPR)=9.705 E(VDW )=94.808 E(ELEC)=270.750 | | E(HARM)=470.101 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=8.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4054.585 E(kin)=7119.944 temperature=404.507 | | Etotal =-11174.529 grad(E)=33.091 E(BOND)=2385.649 E(ANGL)=1844.528 | | E(DIHE)=853.395 E(IMPR)=137.086 E(VDW )=942.080 E(ELEC)=-19080.810 | | E(HARM)=1660.911 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=72.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4035.899 E(kin)=7050.372 temperature=400.554 | | Etotal =-11086.270 grad(E)=33.538 E(BOND)=2516.125 E(ANGL)=1868.104 | | E(DIHE)=855.042 E(IMPR)=124.801 E(VDW )=1028.741 E(ELEC)=-19215.987 | | E(HARM)=1654.594 E(CDIH)=11.714 E(NCS )=0.000 E(NOE )=70.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.671 E(kin)=75.162 temperature=4.270 | | Etotal =75.419 grad(E)=0.516 E(BOND)=83.461 E(ANGL)=66.364 | | E(DIHE)=3.549 E(IMPR)=5.323 E(VDW )=48.542 E(ELEC)=82.315 | | E(HARM)=9.921 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4465.781 E(kin)=6856.167 temperature=389.521 | | Etotal =-11321.948 grad(E)=33.071 E(BOND)=2469.085 E(ANGL)=1823.576 | | E(DIHE)=858.206 E(IMPR)=126.562 E(VDW )=984.707 E(ELEC)=-19276.471 | | E(HARM)=1611.825 E(CDIH)=12.445 E(NCS )=0.000 E(NOE )=68.117 | | 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)=969.547 E(kin)=327.951 temperature=18.632 | | Etotal =733.609 grad(E)=1.330 E(BOND)=157.039 E(ANGL)=123.947 | | E(DIHE)=6.067 E(IMPR)=8.590 E(VDW )=88.019 E(ELEC)=230.126 | | E(HARM)=385.068 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=7.616 | | 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 574662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4177.335 E(kin)=7229.705 temperature=410.743 | | Etotal =-11407.040 grad(E)=32.429 E(BOND)=2426.438 E(ANGL)=1763.442 | | E(DIHE)=858.612 E(IMPR)=129.832 E(VDW )=1031.671 E(ELEC)=-19314.675 | | E(HARM)=1619.832 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=69.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4081.049 E(kin)=7063.655 temperature=401.309 | | Etotal =-11144.704 grad(E)=33.492 E(BOND)=2521.375 E(ANGL)=1847.598 | | E(DIHE)=863.518 E(IMPR)=129.714 E(VDW )=979.283 E(ELEC)=-19264.870 | | E(HARM)=1701.347 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=64.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.571 E(kin)=75.675 temperature=4.299 | | Etotal =92.832 grad(E)=0.576 E(BOND)=81.882 E(ANGL)=51.313 | | E(DIHE)=4.968 E(IMPR)=6.490 E(VDW )=18.666 E(ELEC)=84.788 | | E(HARM)=37.726 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=5.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4369.598 E(kin)=6908.039 temperature=392.468 | | Etotal =-11277.637 grad(E)=33.176 E(BOND)=2482.158 E(ANGL)=1829.581 | | E(DIHE)=859.534 E(IMPR)=127.350 E(VDW )=983.351 E(ELEC)=-19273.570 | | E(HARM)=1634.205 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=67.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=856.165 E(kin)=300.279 temperature=17.060 | | Etotal =641.624 grad(E)=1.201 E(BOND)=143.822 E(ANGL)=110.854 | | E(DIHE)=6.250 E(IMPR)=8.230 E(VDW )=76.832 E(ELEC)=203.816 | | E(HARM)=336.253 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=7.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23621 32.35767 21.94902 velocity [A/ps] : 0.04344 0.02548 -0.05278 ang. mom. [amu A/ps] : 130372.57798 61910.05740 43047.63908 kin. ener. [Kcal/mol] : 1.87780 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23621 32.35767 21.94902 velocity [A/ps] : -0.05017 -0.02546 0.01999 ang. mom. [amu A/ps] :-199704.12612 483175.00209-425000.48304 kin. ener. [Kcal/mol] : 1.25765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23621 32.35767 21.94902 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4192.854 E(kin)=8834.018 temperature=501.889 | | Etotal =-13026.872 grad(E)=31.888 E(BOND)=2426.438 E(ANGL)=1763.442 | | E(DIHE)=858.612 E(IMPR)=129.832 E(VDW )=1031.671 E(ELEC)=-19314.675 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=69.318 | | 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 574686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-91.436 E(kin)=8541.467 temperature=485.268 | | Etotal =-8632.904 grad(E)=38.805 E(BOND)=3282.098 E(ANGL)=2339.297 | | E(DIHE)=858.821 E(IMPR)=138.936 E(VDW )=833.682 E(ELEC)=-18555.803 | | E(HARM)=2379.344 E(CDIH)=20.541 E(NCS )=0.000 E(NOE )=70.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1948.065 E(kin)=8123.693 temperature=461.533 | | Etotal =-10071.758 grad(E)=36.365 E(BOND)=2946.865 E(ANGL)=2081.821 | | E(DIHE)=860.235 E(IMPR)=131.722 E(VDW )=960.934 E(ELEC)=-18926.084 | | E(HARM)=1781.620 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=76.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1389.413 E(kin)=303.797 temperature=17.260 | | Etotal =1288.738 grad(E)=1.680 E(BOND)=221.661 E(ANGL)=165.918 | | E(DIHE)=7.603 E(IMPR)=8.542 E(VDW )=103.362 E(ELEC)=249.024 | | E(HARM)=811.429 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=6.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-317.714 E(kin)=8832.442 temperature=501.799 | | Etotal =-9150.156 grad(E)=38.488 E(BOND)=3197.042 E(ANGL)=2275.893 | | E(DIHE)=848.951 E(IMPR)=146.811 E(VDW )=1025.846 E(ELEC)=-18804.316 | | E(HARM)=2072.990 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=72.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-195.985 E(kin)=8847.386 temperature=502.648 | | Etotal =-9043.371 grad(E)=38.241 E(BOND)=3194.745 E(ANGL)=2285.599 | | E(DIHE)=851.823 E(IMPR)=138.521 E(VDW )=873.885 E(ELEC)=-18554.923 | | E(HARM)=2080.917 E(CDIH)=16.433 E(NCS )=0.000 E(NOE )=69.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.808 E(kin)=106.181 temperature=6.032 | | Etotal =149.260 grad(E)=0.470 E(BOND)=83.416 E(ANGL)=63.779 | | E(DIHE)=7.152 E(IMPR)=3.977 E(VDW )=64.585 E(ELEC)=96.381 | | E(HARM)=101.422 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=3.274 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1072.025 E(kin)=8485.540 temperature=482.091 | | Etotal =-9557.565 grad(E)=37.303 E(BOND)=3070.805 E(ANGL)=2183.710 | | E(DIHE)=856.029 E(IMPR)=135.121 E(VDW )=917.409 E(ELEC)=-18740.503 | | E(HARM)=1931.269 E(CDIH)=15.327 E(NCS )=0.000 E(NOE )=73.268 | | 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 100 steps ----------------------- | E(kin)+E(total)=1318.858 E(kin)=427.454 temperature=24.285 | | Etotal =1051.645 grad(E)=1.550 E(BOND)=208.344 E(ANGL)=161.801 | | E(DIHE)=8.495 E(IMPR)=7.480 E(VDW )=96.550 E(ELEC)=264.747 | | E(HARM)=597.282 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=6.107 | | 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 575437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-292.828 E(kin)=8839.215 temperature=502.184 | | Etotal =-9132.044 grad(E)=38.326 E(BOND)=3200.226 E(ANGL)=2298.748 | | E(DIHE)=854.042 E(IMPR)=137.252 E(VDW )=854.291 E(ELEC)=-18629.126 | | E(HARM)=2066.256 E(CDIH)=13.769 E(NCS )=0.000 E(NOE )=72.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-324.753 E(kin)=8795.673 temperature=499.710 | | Etotal =-9120.425 grad(E)=38.072 E(BOND)=3168.520 E(ANGL)=2257.675 | | E(DIHE)=848.216 E(IMPR)=139.892 E(VDW )=939.948 E(ELEC)=-18663.237 | | E(HARM)=2098.524 E(CDIH)=14.020 E(NCS )=0.000 E(NOE )=76.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.676 E(kin)=82.622 temperature=4.694 | | Etotal =84.343 grad(E)=0.459 E(BOND)=66.974 E(ANGL)=50.060 | | E(DIHE)=1.892 E(IMPR)=4.926 E(VDW )=70.657 E(ELEC)=102.535 | | E(HARM)=26.288 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=6.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-822.934 E(kin)=8588.917 temperature=487.964 | | Etotal =-9411.852 grad(E)=37.559 E(BOND)=3103.377 E(ANGL)=2208.365 | | E(DIHE)=853.424 E(IMPR)=136.712 E(VDW )=924.922 E(ELEC)=-18714.748 | | E(HARM)=1987.020 E(CDIH)=14.892 E(NCS )=0.000 E(NOE )=74.185 | | 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 150 steps ----------------------- | E(kin)+E(total)=1133.095 E(kin)=381.393 temperature=21.668 | | Etotal =884.387 grad(E)=1.343 E(BOND)=180.430 E(ANGL)=139.657 | | E(DIHE)=7.929 E(IMPR)=7.103 E(VDW )=89.396 E(ELEC)=227.065 | | E(HARM)=494.244 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=6.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-400.980 E(kin)=8967.344 temperature=509.463 | | Etotal =-9368.324 grad(E)=37.125 E(BOND)=3145.664 E(ANGL)=2143.116 | | E(DIHE)=868.331 E(IMPR)=135.878 E(VDW )=914.037 E(ELEC)=-18618.202 | | E(HARM)=1959.385 E(CDIH)=8.980 E(NCS )=0.000 E(NOE )=74.486 | | 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)=-378.770 E(kin)=8820.190 temperature=501.103 | | Etotal =-9198.961 grad(E)=38.008 E(BOND)=3166.024 E(ANGL)=2249.492 | | E(DIHE)=859.626 E(IMPR)=136.723 E(VDW )=926.466 E(ELEC)=-18680.976 | | E(HARM)=2056.768 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=72.775 | | 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)=34.880 E(kin)=100.290 temperature=5.698 | | Etotal =96.709 grad(E)=0.497 E(BOND)=83.999 E(ANGL)=50.244 | | E(DIHE)=3.692 E(IMPR)=5.154 E(VDW )=30.673 E(ELEC)=77.062 | | E(HARM)=42.498 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=5.704 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-711.893 E(kin)=8646.736 temperature=491.249 | | Etotal =-9358.629 grad(E)=37.672 E(BOND)=3119.038 E(ANGL)=2218.647 | | E(DIHE)=854.975 E(IMPR)=136.714 E(VDW )=925.308 E(ELEC)=-18706.305 | | E(HARM)=2004.457 E(CDIH)=14.704 E(NCS )=0.000 E(NOE )=73.832 | | 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 200 steps ----------------------- | E(kin)+E(total)=1000.111 E(kin)=348.767 temperature=19.815 | | Etotal =772.944 grad(E)=1.205 E(BOND)=164.061 E(ANGL)=124.805 | | E(DIHE)=7.601 E(IMPR)=6.669 E(VDW )=78.926 E(ELEC)=200.917 | | E(HARM)=429.618 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=6.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.02968 -0.00803 -0.02566 ang. mom. [amu A/ps] : 332861.50860 -65219.75292 -24694.94873 kin. ener. [Kcal/mol] : 0.56584 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.01203 0.00758 -0.01299 ang. mom. [amu A/ps] :-455806.98045 19504.46833 -18484.84396 kin. ener. [Kcal/mol] : 0.13090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/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 14983 exclusions, 5043 interactions(1-4) and 9940 GB exclusions NBONDS: found 575456 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)=-795.509 E(kin)=8795.538 temperature=499.703 | | Etotal =-9591.047 grad(E)=36.711 E(BOND)=3145.664 E(ANGL)=2143.116 | | E(DIHE)=2604.993 E(IMPR)=135.878 E(VDW )=914.037 E(ELEC)=-18618.202 | | E(HARM)=0.000 E(CDIH)=8.980 E(NCS )=0.000 E(NOE )=74.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-802.683 E(kin)=8931.654 temperature=507.436 | | Etotal =-9734.336 grad(E)=36.301 E(BOND)=2974.427 E(ANGL)=2275.266 | | E(DIHE)=2146.361 E(IMPR)=160.270 E(VDW )=653.066 E(ELEC)=-18053.846 | | E(HARM)=0.000 E(CDIH)=20.704 E(NCS )=0.000 E(NOE )=89.416 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-742.036 E(kin)=8803.680 temperature=500.165 | | Etotal =-9545.716 grad(E)=36.620 E(BOND)=3020.422 E(ANGL)=2297.052 | | E(DIHE)=2351.090 E(IMPR)=155.810 E(VDW )=919.387 E(ELEC)=-18386.796 | | E(HARM)=0.000 E(CDIH)=18.174 E(NCS )=0.000 E(NOE )=79.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.486 E(kin)=116.772 temperature=6.634 | | Etotal =136.178 grad(E)=0.289 E(BOND)=84.286 E(ANGL)=87.938 | | E(DIHE)=125.901 E(IMPR)=7.549 E(VDW )=129.134 E(ELEC)=190.783 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=6.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1160.951 E(kin)=8833.949 temperature=501.885 | | Etotal =-9994.900 grad(E)=36.210 E(BOND)=2920.006 E(ANGL)=2357.726 | | E(DIHE)=1970.174 E(IMPR)=176.742 E(VDW )=555.692 E(ELEC)=-18090.464 | | E(HARM)=0.000 E(CDIH)=17.009 E(NCS )=0.000 E(NOE )=98.215 | | 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)=-1014.155 E(kin)=8843.218 temperature=502.411 | | Etotal =-9857.373 grad(E)=36.365 E(BOND)=2958.499 E(ANGL)=2356.945 | | E(DIHE)=2036.341 E(IMPR)=172.280 E(VDW )=528.600 E(ELEC)=-18030.167 | | E(HARM)=0.000 E(CDIH)=17.679 E(NCS )=0.000 E(NOE )=102.450 | | 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)=112.777 E(kin)=72.842 temperature=4.138 | | Etotal =121.112 grad(E)=0.225 E(BOND)=72.469 E(ANGL)=45.876 | | E(DIHE)=50.298 E(IMPR)=7.597 E(VDW )=50.832 E(ELEC)=71.837 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=7.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-878.096 E(kin)=8823.449 temperature=501.288 | | Etotal =-9701.544 grad(E)=36.493 E(BOND)=2989.460 E(ANGL)=2326.998 | | E(DIHE)=2193.716 E(IMPR)=164.045 E(VDW )=723.994 E(ELEC)=-18208.482 | | E(HARM)=0.000 E(CDIH)=17.927 E(NCS )=0.000 E(NOE )=90.798 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.406 E(kin)=99.306 temperature=5.642 | | Etotal =202.210 grad(E)=0.289 E(BOND)=84.478 E(ANGL)=76.260 | | E(DIHE)=184.275 E(IMPR)=11.188 E(VDW )=218.651 E(ELEC)=229.293 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=13.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1302.302 E(kin)=8917.305 temperature=506.621 | | Etotal =-10219.607 grad(E)=36.335 E(BOND)=2881.032 E(ANGL)=2402.902 | | E(DIHE)=1907.081 E(IMPR)=187.141 E(VDW )=569.298 E(ELEC)=-18316.648 | | E(HARM)=0.000 E(CDIH)=20.835 E(NCS )=0.000 E(NOE )=128.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1226.884 E(kin)=8821.338 temperature=501.168 | | Etotal =-10048.222 grad(E)=36.235 E(BOND)=2926.802 E(ANGL)=2418.870 | | E(DIHE)=1943.939 E(IMPR)=177.342 E(VDW )=572.524 E(ELEC)=-18211.244 | | E(HARM)=0.000 E(CDIH)=17.590 E(NCS )=0.000 E(NOE )=105.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.004 E(kin)=63.598 temperature=3.613 | | Etotal =78.082 grad(E)=0.204 E(BOND)=56.200 E(ANGL)=35.902 | | E(DIHE)=18.339 E(IMPR)=3.544 E(VDW )=23.113 E(ELEC)=71.363 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=15.692 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-994.358 E(kin)=8822.745 temperature=501.248 | | Etotal =-9817.104 grad(E)=36.407 E(BOND)=2968.574 E(ANGL)=2357.622 | | E(DIHE)=2110.457 E(IMPR)=168.477 E(VDW )=673.504 E(ELEC)=-18209.403 | | E(HARM)=0.000 E(CDIH)=17.815 E(NCS )=0.000 E(NOE )=95.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.361 E(kin)=89.015 temperature=5.057 | | Etotal =236.642 grad(E)=0.290 E(BOND)=81.750 E(ANGL)=78.628 | | E(DIHE)=191.349 E(IMPR)=11.266 E(VDW )=192.740 E(ELEC)=191.702 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=16.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1763.513 E(kin)=8769.299 temperature=498.212 | | Etotal =-10532.812 grad(E)=35.872 E(BOND)=2878.212 E(ANGL)=2368.775 | | E(DIHE)=1958.913 E(IMPR)=198.701 E(VDW )=835.850 E(ELEC)=-18889.977 | | E(HARM)=0.000 E(CDIH)=17.538 E(NCS )=0.000 E(NOE )=99.177 | | 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)=-1611.857 E(kin)=8853.303 temperature=502.984 | | Etotal =-10465.160 grad(E)=35.944 E(BOND)=2893.159 E(ANGL)=2372.975 | | E(DIHE)=1925.431 E(IMPR)=183.072 E(VDW )=700.079 E(ELEC)=-18665.125 | | E(HARM)=0.000 E(CDIH)=21.598 E(NCS )=0.000 E(NOE )=103.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.986 E(kin)=60.017 temperature=3.410 | | Etotal =125.594 grad(E)=0.237 E(BOND)=58.678 E(ANGL)=40.261 | | E(DIHE)=19.563 E(IMPR)=7.705 E(VDW )=113.690 E(ELEC)=225.145 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=7.578 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1148.733 E(kin)=8830.385 temperature=501.682 | | Etotal =-9979.118 grad(E)=36.291 E(BOND)=2949.720 E(ANGL)=2361.460 | | E(DIHE)=2064.200 E(IMPR)=172.126 E(VDW )=680.148 E(ELEC)=-18323.333 | | E(HARM)=0.000 E(CDIH)=18.760 E(NCS )=0.000 E(NOE )=97.801 | | 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 200 steps ----------------------- | E(kin)+E(total)=334.238 E(kin)=83.776 temperature=4.760 | | Etotal =353.113 grad(E)=0.342 E(BOND)=83.303 E(ANGL)=71.318 | | E(DIHE)=184.324 E(IMPR)=12.246 E(VDW )=176.707 E(ELEC)=281.381 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=14.824 | | 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 597753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1914.380 E(kin)=8977.650 temperature=510.049 | | Etotal =-10892.030 grad(E)=34.584 E(BOND)=2783.455 E(ANGL)=2334.539 | | E(DIHE)=1973.361 E(IMPR)=194.534 E(VDW )=795.341 E(ELEC)=-19077.632 | | E(HARM)=0.000 E(CDIH)=20.730 E(NCS )=0.000 E(NOE )=83.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.943 E(kin)=8821.554 temperature=501.181 | | Etotal =-10657.497 grad(E)=35.656 E(BOND)=2868.583 E(ANGL)=2408.731 | | E(DIHE)=1964.911 E(IMPR)=191.328 E(VDW )=773.812 E(ELEC)=-18990.783 | | E(HARM)=0.000 E(CDIH)=18.231 E(NCS )=0.000 E(NOE )=107.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.052 E(kin)=75.729 temperature=4.302 | | Etotal =87.543 grad(E)=0.460 E(BOND)=62.471 E(ANGL)=55.006 | | E(DIHE)=5.198 E(IMPR)=3.987 E(VDW )=17.358 E(ELEC)=55.137 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=8.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1286.175 E(kin)=8828.619 temperature=501.582 | | Etotal =-10114.794 grad(E)=36.164 E(BOND)=2933.493 E(ANGL)=2370.915 | | E(DIHE)=2044.342 E(IMPR)=175.966 E(VDW )=698.880 E(ELEC)=-18456.823 | | E(HARM)=0.000 E(CDIH)=18.655 E(NCS )=0.000 E(NOE )=99.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=406.576 E(kin)=82.305 temperature=4.676 | | Etotal =418.229 grad(E)=0.448 E(BOND)=85.938 E(ANGL)=70.934 | | E(DIHE)=169.597 E(IMPR)=13.496 E(VDW )=162.617 E(ELEC)=367.732 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=14.352 | | 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 605253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2118.779 E(kin)=8794.844 temperature=499.663 | | Etotal =-10913.622 grad(E)=35.119 E(BOND)=2842.699 E(ANGL)=2333.016 | | E(DIHE)=1879.445 E(IMPR)=214.385 E(VDW )=748.171 E(ELEC)=-19056.701 | | E(HARM)=0.000 E(CDIH)=23.836 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)=-2038.452 E(kin)=8822.988 temperature=501.262 | | Etotal =-10861.439 grad(E)=35.416 E(BOND)=2829.916 E(ANGL)=2409.047 | | E(DIHE)=1924.077 E(IMPR)=195.530 E(VDW )=767.657 E(ELEC)=-19103.332 | | E(HARM)=0.000 E(CDIH)=17.889 E(NCS )=0.000 E(NOE )=97.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.434 E(kin)=54.903 temperature=3.119 | | Etotal =81.990 grad(E)=0.330 E(BOND)=55.565 E(ANGL)=53.011 | | E(DIHE)=30.315 E(IMPR)=8.353 E(VDW )=30.387 E(ELEC)=44.208 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=11.964 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1411.555 E(kin)=8827.680 temperature=501.529 | | Etotal =-10239.235 grad(E)=36.039 E(BOND)=2916.230 E(ANGL)=2377.270 | | E(DIHE)=2024.298 E(IMPR)=179.227 E(VDW )=710.343 E(ELEC)=-18564.575 | | E(HARM)=0.000 E(CDIH)=18.527 E(NCS )=0.000 E(NOE )=99.445 | | 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 300 steps ----------------------- | E(kin)+E(total)=466.026 E(kin)=78.434 temperature=4.456 | | Etotal =473.615 grad(E)=0.513 E(BOND)=90.328 E(ANGL)=69.738 | | E(DIHE)=161.652 E(IMPR)=14.717 E(VDW )=151.154 E(ELEC)=413.602 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=14.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2206.837 E(kin)=8707.387 temperature=494.694 | | Etotal =-10914.225 grad(E)=35.507 E(BOND)=2930.356 E(ANGL)=2336.847 | | E(DIHE)=1895.503 E(IMPR)=206.123 E(VDW )=671.424 E(ELEC)=-19083.569 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=112.438 | | 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)=-2169.853 E(kin)=8811.084 temperature=500.586 | | Etotal =-10980.937 grad(E)=35.300 E(BOND)=2814.415 E(ANGL)=2379.609 | | E(DIHE)=1887.986 E(IMPR)=208.700 E(VDW )=674.172 E(ELEC)=-19072.328 | | E(HARM)=0.000 E(CDIH)=17.453 E(NCS )=0.000 E(NOE )=109.056 | | 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)=38.460 E(kin)=53.803 temperature=3.057 | | Etotal =61.877 grad(E)=0.331 E(BOND)=51.943 E(ANGL)=40.370 | | E(DIHE)=7.958 E(IMPR)=4.404 E(VDW )=39.912 E(ELEC)=33.360 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=8.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1519.883 E(kin)=8825.309 temperature=501.394 | | Etotal =-10345.192 grad(E)=35.934 E(BOND)=2901.685 E(ANGL)=2377.604 | | E(DIHE)=2004.825 E(IMPR)=183.437 E(VDW )=705.176 E(ELEC)=-18637.111 | | E(HARM)=0.000 E(CDIH)=18.374 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=506.731 E(kin)=75.633 temperature=4.297 | | Etotal =510.074 grad(E)=0.555 E(BOND)=92.996 E(ANGL)=66.348 | | E(DIHE)=157.107 E(IMPR)=17.169 E(VDW )=141.321 E(ELEC)=422.323 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=13.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2292.214 E(kin)=8821.005 temperature=501.150 | | Etotal =-11113.219 grad(E)=34.936 E(BOND)=2811.065 E(ANGL)=2286.403 | | E(DIHE)=1935.071 E(IMPR)=176.402 E(VDW )=651.754 E(ELEC)=-19090.859 | | E(HARM)=0.000 E(CDIH)=30.943 E(NCS )=0.000 E(NOE )=86.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2256.427 E(kin)=8812.476 temperature=500.665 | | Etotal =-11068.903 grad(E)=35.200 E(BOND)=2803.052 E(ANGL)=2331.182 | | E(DIHE)=1914.557 E(IMPR)=197.449 E(VDW )=669.668 E(ELEC)=-19101.139 | | E(HARM)=0.000 E(CDIH)=17.355 E(NCS )=0.000 E(NOE )=98.973 | | 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)=51.793 E(kin)=58.894 temperature=3.346 | | Etotal =70.045 grad(E)=0.198 E(BOND)=36.048 E(ANGL)=40.684 | | E(DIHE)=12.336 E(IMPR)=12.526 E(VDW )=24.482 E(ELEC)=30.487 | | E(HARM)=0.000 E(CDIH)=5.507 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1611.951 E(kin)=8823.705 temperature=501.303 | | Etotal =-10435.656 grad(E)=35.842 E(BOND)=2889.356 E(ANGL)=2371.801 | | E(DIHE)=1993.542 E(IMPR)=185.189 E(VDW )=700.737 E(ELEC)=-18695.114 | | E(HARM)=0.000 E(CDIH)=18.246 E(NCS )=0.000 E(NOE )=100.587 | | 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 400 steps ----------------------- | E(kin)+E(total)=533.245 E(kin)=73.871 temperature=4.197 | | Etotal =534.371 grad(E)=0.577 E(BOND)=93.775 E(ANGL)=65.532 | | E(DIHE)=150.025 E(IMPR)=17.292 E(VDW )=132.996 E(ELEC)=423.944 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=13.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2128.663 E(kin)=8789.194 temperature=499.342 | | Etotal =-10917.857 grad(E)=34.993 E(BOND)=2816.821 E(ANGL)=2389.897 | | E(DIHE)=1905.098 E(IMPR)=204.041 E(VDW )=637.081 E(ELEC)=-19000.690 | | E(HARM)=0.000 E(CDIH)=22.200 E(NCS )=0.000 E(NOE )=107.695 | | 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)=-2219.265 E(kin)=8779.793 temperature=498.808 | | Etotal =-10999.057 grad(E)=35.225 E(BOND)=2791.246 E(ANGL)=2352.279 | | E(DIHE)=1910.797 E(IMPR)=188.774 E(VDW )=648.404 E(ELEC)=-19007.722 | | E(HARM)=0.000 E(CDIH)=20.605 E(NCS )=0.000 E(NOE )=96.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.100 E(kin)=46.806 temperature=2.659 | | Etotal =61.954 grad(E)=0.232 E(BOND)=41.173 E(ANGL)=51.213 | | E(DIHE)=14.675 E(IMPR)=6.825 E(VDW )=12.227 E(ELEC)=35.532 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=9.224 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1679.430 E(kin)=8818.826 temperature=501.026 | | Etotal =-10498.256 grad(E)=35.773 E(BOND)=2878.455 E(ANGL)=2369.632 | | E(DIHE)=1984.348 E(IMPR)=185.587 E(VDW )=694.923 E(ELEC)=-18729.849 | | E(HARM)=0.000 E(CDIH)=18.508 E(NCS )=0.000 E(NOE )=100.140 | | 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 450 steps ----------------------- | E(kin)+E(total)=537.900 E(kin)=72.694 temperature=4.130 | | Etotal =534.417 grad(E)=0.583 E(BOND)=94.634 E(ANGL)=64.392 | | E(DIHE)=143.898 E(IMPR)=16.500 E(VDW )=126.529 E(ELEC)=411.766 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=12.814 | | 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 640348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2392.404 E(kin)=8856.157 temperature=503.147 | | Etotal =-11248.561 grad(E)=34.862 E(BOND)=2756.802 E(ANGL)=2347.698 | | E(DIHE)=1881.206 E(IMPR)=211.049 E(VDW )=606.547 E(ELEC)=-19171.550 | | E(HARM)=0.000 E(CDIH)=17.348 E(NCS )=0.000 E(NOE )=102.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2259.672 E(kin)=8835.628 temperature=501.980 | | Etotal =-11095.299 grad(E)=35.188 E(BOND)=2781.336 E(ANGL)=2369.658 | | E(DIHE)=1886.638 E(IMPR)=196.303 E(VDW )=649.944 E(ELEC)=-19099.613 | | E(HARM)=0.000 E(CDIH)=17.395 E(NCS )=0.000 E(NOE )=103.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.267 E(kin)=39.246 temperature=2.230 | | Etotal =90.759 grad(E)=0.246 E(BOND)=50.192 E(ANGL)=35.394 | | E(DIHE)=9.653 E(IMPR)=9.333 E(VDW )=25.638 E(ELEC)=91.983 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=9.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1737.454 E(kin)=8820.506 temperature=501.121 | | Etotal =-10557.960 grad(E)=35.715 E(BOND)=2868.743 E(ANGL)=2369.635 | | E(DIHE)=1974.577 E(IMPR)=186.659 E(VDW )=690.425 E(ELEC)=-18766.825 | | E(HARM)=0.000 E(CDIH)=18.397 E(NCS )=0.000 E(NOE )=100.430 | | 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 500 steps ----------------------- | E(kin)+E(total)=539.859 E(kin)=70.252 temperature=3.991 | | Etotal =538.467 grad(E)=0.586 E(BOND)=95.713 E(ANGL)=62.104 | | E(DIHE)=139.659 E(IMPR)=16.250 E(VDW )=121.064 E(ELEC)=407.121 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=12.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2476.401 E(kin)=8821.580 temperature=501.182 | | Etotal =-11297.981 grad(E)=35.016 E(BOND)=2772.768 E(ANGL)=2363.160 | | E(DIHE)=1872.027 E(IMPR)=198.925 E(VDW )=608.004 E(ELEC)=-19248.322 | | E(HARM)=0.000 E(CDIH)=17.631 E(NCS )=0.000 E(NOE )=117.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2473.239 E(kin)=8810.135 temperature=500.532 | | Etotal =-11283.375 grad(E)=34.977 E(BOND)=2767.887 E(ANGL)=2358.894 | | E(DIHE)=1868.647 E(IMPR)=194.510 E(VDW )=678.340 E(ELEC)=-19272.392 | | E(HARM)=0.000 E(CDIH)=17.074 E(NCS )=0.000 E(NOE )=103.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.544 E(kin)=42.693 temperature=2.426 | | Etotal =57.899 grad(E)=0.143 E(BOND)=42.944 E(ANGL)=36.234 | | E(DIHE)=6.618 E(IMPR)=4.306 E(VDW )=55.183 E(ELEC)=72.520 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=8.882 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1804.344 E(kin)=8819.563 temperature=501.068 | | Etotal =-10623.907 grad(E)=35.648 E(BOND)=2859.574 E(ANGL)=2368.658 | | E(DIHE)=1964.947 E(IMPR)=187.372 E(VDW )=689.326 E(ELEC)=-18812.786 | | E(HARM)=0.000 E(CDIH)=18.277 E(NCS )=0.000 E(NOE )=100.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=556.719 E(kin)=68.274 temperature=3.879 | | Etotal =554.421 grad(E)=0.599 E(BOND)=96.625 E(ANGL)=60.293 | | E(DIHE)=136.612 E(IMPR)=15.711 E(VDW )=116.675 E(ELEC)=415.068 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=12.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2475.849 E(kin)=8810.763 temperature=500.568 | | Etotal =-11286.612 grad(E)=35.228 E(BOND)=2764.435 E(ANGL)=2386.137 | | E(DIHE)=1909.143 E(IMPR)=178.322 E(VDW )=494.400 E(ELEC)=-19127.098 | | E(HARM)=0.000 E(CDIH)=17.746 E(NCS )=0.000 E(NOE )=90.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2492.265 E(kin)=8802.373 temperature=500.091 | | Etotal =-11294.639 grad(E)=35.037 E(BOND)=2764.521 E(ANGL)=2395.726 | | E(DIHE)=1879.622 E(IMPR)=200.802 E(VDW )=567.033 E(ELEC)=-19231.657 | | E(HARM)=0.000 E(CDIH)=18.481 E(NCS )=0.000 E(NOE )=110.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.038 E(kin)=46.831 temperature=2.661 | | Etotal =52.510 grad(E)=0.375 E(BOND)=49.436 E(ANGL)=36.861 | | E(DIHE)=15.728 E(IMPR)=8.742 E(VDW )=68.050 E(ELEC)=81.128 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=11.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1861.671 E(kin)=8818.131 temperature=500.986 | | Etotal =-10679.801 grad(E)=35.597 E(BOND)=2851.653 E(ANGL)=2370.914 | | E(DIHE)=1957.836 E(IMPR)=188.492 E(VDW )=679.135 E(ELEC)=-18847.692 | | E(HARM)=0.000 E(CDIH)=18.294 E(NCS )=0.000 E(NOE )=101.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=565.940 E(kin)=66.919 temperature=3.802 | | Etotal =562.461 grad(E)=0.607 E(BOND)=97.223 E(ANGL)=59.173 | | E(DIHE)=132.983 E(IMPR)=15.697 E(VDW )=118.351 E(ELEC)=414.579 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=12.571 | | 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 661876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2498.913 E(kin)=8697.349 temperature=494.124 | | Etotal =-11196.262 grad(E)=35.660 E(BOND)=2880.210 E(ANGL)=2421.238 | | E(DIHE)=1878.834 E(IMPR)=191.137 E(VDW )=516.702 E(ELEC)=-19218.666 | | E(HARM)=0.000 E(CDIH)=20.711 E(NCS )=0.000 E(NOE )=113.572 | | 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)=-2525.011 E(kin)=8802.077 temperature=500.074 | | Etotal =-11327.088 grad(E)=34.989 E(BOND)=2767.716 E(ANGL)=2351.613 | | E(DIHE)=1906.440 E(IMPR)=197.652 E(VDW )=504.234 E(ELEC)=-19170.177 | | E(HARM)=0.000 E(CDIH)=17.670 E(NCS )=0.000 E(NOE )=97.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.457 E(kin)=58.706 temperature=3.335 | | Etotal =63.578 grad(E)=0.458 E(BOND)=53.419 E(ANGL)=41.935 | | E(DIHE)=12.344 E(IMPR)=9.081 E(VDW )=25.723 E(ELEC)=37.291 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=7.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1912.697 E(kin)=8816.896 temperature=500.916 | | Etotal =-10729.593 grad(E)=35.550 E(BOND)=2845.196 E(ANGL)=2369.429 | | E(DIHE)=1953.883 E(IMPR)=189.196 E(VDW )=665.681 E(ELEC)=-18872.498 | | E(HARM)=0.000 E(CDIH)=18.246 E(NCS )=0.000 E(NOE )=101.274 | | 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 650 steps ----------------------- | E(kin)+E(total)=571.773 E(kin)=66.462 temperature=3.776 | | Etotal =567.528 grad(E)=0.619 E(BOND)=97.185 E(ANGL)=58.257 | | E(DIHE)=128.543 E(IMPR)=15.484 E(VDW )=123.095 E(ELEC)=407.610 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=12.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2537.545 E(kin)=8823.283 temperature=501.279 | | Etotal =-11360.828 grad(E)=34.860 E(BOND)=2788.913 E(ANGL)=2289.813 | | E(DIHE)=1882.264 E(IMPR)=191.546 E(VDW )=549.342 E(ELEC)=-19189.741 | | E(HARM)=0.000 E(CDIH)=21.659 E(NCS )=0.000 E(NOE )=105.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2532.956 E(kin)=8807.694 temperature=500.393 | | Etotal =-11340.650 grad(E)=34.980 E(BOND)=2770.978 E(ANGL)=2351.926 | | E(DIHE)=1882.296 E(IMPR)=195.064 E(VDW )=601.777 E(ELEC)=-19266.306 | | E(HARM)=0.000 E(CDIH)=18.836 E(NCS )=0.000 E(NOE )=104.779 | | 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)=27.997 E(kin)=59.445 temperature=3.377 | | Etotal =63.762 grad(E)=0.383 E(BOND)=48.287 E(ANGL)=49.577 | | E(DIHE)=11.369 E(IMPR)=3.433 E(VDW )=49.299 E(ELEC)=87.653 | | E(HARM)=0.000 E(CDIH)=4.380 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 700 steps ----------------------------- | E(kin)+E(total)=-1957.001 E(kin)=8816.239 temperature=500.879 | | Etotal =-10773.240 grad(E)=35.509 E(BOND)=2839.895 E(ANGL)=2368.179 | | E(DIHE)=1948.770 E(IMPR)=189.615 E(VDW )=661.117 E(ELEC)=-18900.627 | | E(HARM)=0.000 E(CDIH)=18.288 E(NCS )=0.000 E(NOE )=101.524 | | 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 700 steps ----------------------- | E(kin)+E(total)=573.712 E(kin)=66.028 temperature=3.751 | | Etotal =569.331 grad(E)=0.623 E(BOND)=96.448 E(ANGL)=57.856 | | E(DIHE)=125.269 E(IMPR)=15.025 E(VDW )=120.477 E(ELEC)=406.341 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=12.040 | | 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 675771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2485.044 E(kin)=8834.547 temperature=501.919 | | Etotal =-11319.591 grad(E)=35.053 E(BOND)=2779.516 E(ANGL)=2417.936 | | E(DIHE)=1883.868 E(IMPR)=203.255 E(VDW )=560.347 E(ELEC)=-19278.653 | | E(HARM)=0.000 E(CDIH)=27.296 E(NCS )=0.000 E(NOE )=86.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2513.689 E(kin)=8794.531 temperature=499.645 | | Etotal =-11308.220 grad(E)=35.033 E(BOND)=2775.601 E(ANGL)=2381.016 | | E(DIHE)=1879.909 E(IMPR)=206.725 E(VDW )=581.962 E(ELEC)=-19263.759 | | E(HARM)=0.000 E(CDIH)=21.560 E(NCS )=0.000 E(NOE )=108.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.097 E(kin)=41.453 temperature=2.355 | | Etotal =41.747 grad(E)=0.185 E(BOND)=62.584 E(ANGL)=44.155 | | E(DIHE)=7.556 E(IMPR)=4.723 E(VDW )=26.056 E(ELEC)=71.818 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=14.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1994.114 E(kin)=8814.791 temperature=500.796 | | Etotal =-10808.905 grad(E)=35.478 E(BOND)=2835.609 E(ANGL)=2369.035 | | E(DIHE)=1944.179 E(IMPR)=190.756 E(VDW )=655.840 E(ELEC)=-18924.836 | | E(HARM)=0.000 E(CDIH)=18.506 E(NCS )=0.000 E(NOE )=102.007 | | 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 750 steps ----------------------- | E(kin)+E(total)=571.408 E(kin)=64.907 temperature=3.688 | | Etotal =566.086 grad(E)=0.615 E(BOND)=95.918 E(ANGL)=57.135 | | E(DIHE)=122.249 E(IMPR)=15.179 E(VDW )=118.246 E(ELEC)=403.304 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=12.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2463.551 E(kin)=8800.159 temperature=499.965 | | Etotal =-11263.710 grad(E)=35.138 E(BOND)=2739.590 E(ANGL)=2395.596 | | E(DIHE)=1899.623 E(IMPR)=198.955 E(VDW )=563.920 E(ELEC)=-19185.980 | | E(HARM)=0.000 E(CDIH)=18.513 E(NCS )=0.000 E(NOE )=106.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2544.584 E(kin)=8797.526 temperature=499.816 | | Etotal =-11342.110 grad(E)=34.979 E(BOND)=2778.133 E(ANGL)=2372.352 | | E(DIHE)=1907.463 E(IMPR)=202.331 E(VDW )=585.000 E(ELEC)=-19301.836 | | E(HARM)=0.000 E(CDIH)=19.918 E(NCS )=0.000 E(NOE )=94.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.618 E(kin)=49.351 temperature=2.804 | | Etotal =61.894 grad(E)=0.182 E(BOND)=46.621 E(ANGL)=39.908 | | E(DIHE)=15.313 E(IMPR)=2.899 E(VDW )=28.348 E(ELEC)=55.679 | | E(HARM)=0.000 E(CDIH)=4.074 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 800 steps ----------------------------- | E(kin)+E(total)=-2028.518 E(kin)=8813.712 temperature=500.735 | | Etotal =-10842.230 grad(E)=35.446 E(BOND)=2832.017 E(ANGL)=2369.242 | | E(DIHE)=1941.884 E(IMPR)=191.479 E(VDW )=651.412 E(ELEC)=-18948.399 | | E(HARM)=0.000 E(CDIH)=18.594 E(NCS )=0.000 E(NOE )=101.540 | | 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 800 steps ----------------------- | E(kin)+E(total)=569.165 E(kin)=64.182 temperature=3.646 | | Etotal =563.314 grad(E)=0.609 E(BOND)=94.629 E(ANGL)=56.219 | | E(DIHE)=118.762 E(IMPR)=14.979 E(VDW )=115.985 E(ELEC)=401.261 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=12.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2493.509 E(kin)=8885.282 temperature=504.801 | | Etotal =-11378.791 grad(E)=34.628 E(BOND)=2660.819 E(ANGL)=2434.350 | | E(DIHE)=1888.301 E(IMPR)=203.665 E(VDW )=472.975 E(ELEC)=-19157.560 | | E(HARM)=0.000 E(CDIH)=16.696 E(NCS )=0.000 E(NOE )=101.963 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2427.983 E(kin)=8805.099 temperature=500.246 | | Etotal =-11233.082 grad(E)=35.088 E(BOND)=2781.731 E(ANGL)=2421.633 | | E(DIHE)=1902.010 E(IMPR)=202.997 E(VDW )=546.533 E(ELEC)=-19209.602 | | E(HARM)=0.000 E(CDIH)=17.321 E(NCS )=0.000 E(NOE )=104.295 | | 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)=23.196 E(kin)=46.364 temperature=2.634 | | Etotal =54.175 grad(E)=0.240 E(BOND)=56.125 E(ANGL)=23.800 | | E(DIHE)=7.576 E(IMPR)=4.395 E(VDW )=47.916 E(ELEC)=58.860 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=10.520 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-2052.016 E(kin)=8813.206 temperature=500.706 | | Etotal =-10865.222 grad(E)=35.425 E(BOND)=2829.059 E(ANGL)=2372.324 | | E(DIHE)=1939.539 E(IMPR)=192.157 E(VDW )=645.243 E(ELEC)=-18963.763 | | E(HARM)=0.000 E(CDIH)=18.520 E(NCS )=0.000 E(NOE )=101.702 | | 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 850 steps ----------------------- | E(kin)+E(total)=560.142 E(kin)=63.305 temperature=3.597 | | Etotal =554.335 grad(E)=0.600 E(BOND)=93.559 E(ANGL)=56.213 | | E(DIHE)=115.612 E(IMPR)=14.821 E(VDW )=115.781 E(ELEC)=394.360 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=12.149 | | 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 688767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2574.066 E(kin)=8859.251 temperature=503.322 | | Etotal =-11433.317 grad(E)=34.671 E(BOND)=2652.143 E(ANGL)=2352.450 | | E(DIHE)=1923.303 E(IMPR)=197.828 E(VDW )=422.555 E(ELEC)=-19078.100 | | E(HARM)=0.000 E(CDIH)=12.299 E(NCS )=0.000 E(NOE )=84.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2520.861 E(kin)=8810.341 temperature=500.544 | | Etotal =-11331.202 grad(E)=35.039 E(BOND)=2770.566 E(ANGL)=2409.091 | | E(DIHE)=1902.305 E(IMPR)=201.581 E(VDW )=447.238 E(ELEC)=-19185.854 | | E(HARM)=0.000 E(CDIH)=19.420 E(NCS )=0.000 E(NOE )=104.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.803 E(kin)=41.609 temperature=2.364 | | Etotal =49.990 grad(E)=0.276 E(BOND)=43.164 E(ANGL)=51.046 | | E(DIHE)=16.260 E(IMPR)=7.465 E(VDW )=26.162 E(ELEC)=56.667 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=9.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2078.063 E(kin)=8813.047 temperature=500.697 | | Etotal =-10891.109 grad(E)=35.404 E(BOND)=2825.809 E(ANGL)=2374.367 | | E(DIHE)=1937.470 E(IMPR)=192.680 E(VDW )=634.242 E(ELEC)=-18976.102 | | E(HARM)=0.000 E(CDIH)=18.570 E(NCS )=0.000 E(NOE )=101.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=554.876 E(kin)=62.302 temperature=3.540 | | Etotal =549.315 grad(E)=0.593 E(BOND)=92.466 E(ANGL)=56.569 | | E(DIHE)=112.743 E(IMPR)=14.670 E(VDW )=121.472 E(ELEC)=386.842 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=12.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2631.253 E(kin)=8869.513 temperature=503.905 | | Etotal =-11500.766 grad(E)=34.691 E(BOND)=2677.246 E(ANGL)=2345.141 | | E(DIHE)=1880.570 E(IMPR)=194.112 E(VDW )=530.977 E(ELEC)=-19234.799 | | E(HARM)=0.000 E(CDIH)=20.168 E(NCS )=0.000 E(NOE )=85.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.349 E(kin)=8807.977 temperature=500.409 | | Etotal =-11398.326 grad(E)=35.021 E(BOND)=2765.842 E(ANGL)=2346.174 | | E(DIHE)=1904.700 E(IMPR)=195.977 E(VDW )=485.189 E(ELEC)=-19206.419 | | E(HARM)=0.000 E(CDIH)=18.600 E(NCS )=0.000 E(NOE )=91.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.734 E(kin)=42.692 temperature=2.425 | | Etotal =47.762 grad(E)=0.183 E(BOND)=44.762 E(ANGL)=35.690 | | E(DIHE)=20.006 E(IMPR)=7.407 E(VDW )=39.642 E(ELEC)=40.189 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=10.884 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2105.025 E(kin)=8812.780 temperature=500.682 | | Etotal =-10917.805 grad(E)=35.384 E(BOND)=2822.653 E(ANGL)=2372.883 | | E(DIHE)=1935.745 E(IMPR)=192.854 E(VDW )=626.398 E(ELEC)=-18988.224 | | E(HARM)=0.000 E(CDIH)=18.571 E(NCS )=0.000 E(NOE )=101.315 | | 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 950 steps ----------------------- | E(kin)+E(total)=552.083 E(kin)=61.436 temperature=3.490 | | Etotal =546.639 grad(E)=0.585 E(BOND)=91.568 E(ANGL)=56.021 | | E(DIHE)=110.076 E(IMPR)=14.399 E(VDW )=123.164 E(ELEC)=380.132 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=12.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2618.901 E(kin)=8864.257 temperature=503.607 | | Etotal =-11483.158 grad(E)=35.030 E(BOND)=2717.394 E(ANGL)=2366.439 | | E(DIHE)=1866.431 E(IMPR)=203.649 E(VDW )=504.543 E(ELEC)=-19253.735 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=100.978 | | 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)=-2607.217 E(kin)=8800.398 temperature=499.979 | | Etotal =-11407.615 grad(E)=35.001 E(BOND)=2763.804 E(ANGL)=2392.476 | | E(DIHE)=1881.765 E(IMPR)=197.395 E(VDW )=537.725 E(ELEC)=-19286.000 | | E(HARM)=0.000 E(CDIH)=16.534 E(NCS )=0.000 E(NOE )=88.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.606 E(kin)=50.481 temperature=2.868 | | Etotal =52.535 grad(E)=0.237 E(BOND)=42.619 E(ANGL)=43.728 | | E(DIHE)=7.119 E(IMPR)=5.906 E(VDW )=10.793 E(ELEC)=31.476 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=4.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2130.135 E(kin)=8812.161 temperature=500.647 | | Etotal =-10942.295 grad(E)=35.365 E(BOND)=2819.710 E(ANGL)=2373.862 | | E(DIHE)=1933.046 E(IMPR)=193.081 E(VDW )=621.964 E(ELEC)=-19003.113 | | E(HARM)=0.000 E(CDIH)=18.469 E(NCS )=0.000 E(NOE )=100.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=549.152 E(kin)=60.995 temperature=3.465 | | Etotal =543.514 grad(E)=0.579 E(BOND)=90.669 E(ANGL)=55.635 | | E(DIHE)=107.943 E(IMPR)=14.131 E(VDW )=121.615 E(ELEC)=376.214 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=12.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2721.341 E(kin)=8762.571 temperature=497.830 | | Etotal =-11483.912 grad(E)=35.017 E(BOND)=2707.442 E(ANGL)=2354.854 | | E(DIHE)=1907.995 E(IMPR)=203.021 E(VDW )=379.798 E(ELEC)=-19143.231 | | E(HARM)=0.000 E(CDIH)=12.793 E(NCS )=0.000 E(NOE )=93.416 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2657.216 E(kin)=8810.088 temperature=500.529 | | Etotal =-11467.304 grad(E)=35.065 E(BOND)=2751.756 E(ANGL)=2325.565 | | E(DIHE)=1887.037 E(IMPR)=193.523 E(VDW )=393.692 E(ELEC)=-19138.179 | | E(HARM)=0.000 E(CDIH)=20.354 E(NCS )=0.000 E(NOE )=98.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.992 E(kin)=53.077 temperature=3.015 | | Etotal =61.372 grad(E)=0.224 E(BOND)=48.103 E(ANGL)=47.721 | | E(DIHE)=17.057 E(IMPR)=7.038 E(VDW )=63.532 E(ELEC)=65.663 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=8.622 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2155.234 E(kin)=8812.062 temperature=500.641 | | Etotal =-10967.296 grad(E)=35.350 E(BOND)=2816.474 E(ANGL)=2371.563 | | E(DIHE)=1930.855 E(IMPR)=193.102 E(VDW )=611.094 E(ELEC)=-19009.544 | | E(HARM)=0.000 E(CDIH)=18.559 E(NCS )=0.000 E(NOE )=100.601 | | 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 1050 steps ----------------------- | E(kin)+E(total)=547.600 E(kin)=60.643 temperature=3.445 | | Etotal =542.236 grad(E)=0.571 E(BOND)=90.272 E(ANGL)=56.232 | | E(DIHE)=105.862 E(IMPR)=13.876 E(VDW )=129.001 E(ELEC)=368.551 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=12.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2625.493 E(kin)=8862.238 temperature=503.492 | | Etotal =-11487.731 grad(E)=34.934 E(BOND)=2738.484 E(ANGL)=2333.734 | | E(DIHE)=1857.987 E(IMPR)=198.678 E(VDW )=460.034 E(ELEC)=-19209.709 | | E(HARM)=0.000 E(CDIH)=23.806 E(NCS )=0.000 E(NOE )=109.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2651.071 E(kin)=8792.486 temperature=499.529 | | Etotal =-11443.557 grad(E)=35.060 E(BOND)=2757.298 E(ANGL)=2354.891 | | E(DIHE)=1889.040 E(IMPR)=202.016 E(VDW )=402.865 E(ELEC)=-19168.351 | | E(HARM)=0.000 E(CDIH)=18.101 E(NCS )=0.000 E(NOE )=100.583 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.172 E(kin)=50.855 temperature=2.889 | | Etotal =55.960 grad(E)=0.302 E(BOND)=40.476 E(ANGL)=45.458 | | E(DIHE)=14.275 E(IMPR)=2.479 E(VDW )=33.740 E(ELEC)=20.325 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=5.270 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2177.772 E(kin)=8811.172 temperature=500.591 | | Etotal =-10988.944 grad(E)=35.337 E(BOND)=2813.785 E(ANGL)=2370.805 | | E(DIHE)=1928.955 E(IMPR)=193.507 E(VDW )=601.629 E(ELEC)=-19016.763 | | E(HARM)=0.000 E(CDIH)=18.538 E(NCS )=0.000 E(NOE )=100.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=544.936 E(kin)=60.370 temperature=3.430 | | Etotal =539.110 grad(E)=0.564 E(BOND)=89.471 E(ANGL)=55.896 | | E(DIHE)=103.839 E(IMPR)=13.694 E(VDW )=133.484 E(ELEC)=361.619 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=11.886 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2638.729 E(kin)=8777.089 temperature=498.655 | | Etotal =-11415.818 grad(E)=35.167 E(BOND)=2780.926 E(ANGL)=2405.574 | | E(DIHE)=1838.435 E(IMPR)=199.902 E(VDW )=548.590 E(ELEC)=-19320.835 | | E(HARM)=0.000 E(CDIH)=24.906 E(NCS )=0.000 E(NOE )=106.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.071 E(kin)=8801.132 temperature=500.020 | | Etotal =-11453.203 grad(E)=34.991 E(BOND)=2756.759 E(ANGL)=2382.117 | | E(DIHE)=1850.895 E(IMPR)=207.825 E(VDW )=514.476 E(ELEC)=-19285.929 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=103.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.834 E(kin)=33.898 temperature=1.926 | | Etotal =34.678 grad(E)=0.143 E(BOND)=43.427 E(ANGL)=42.537 | | E(DIHE)=13.158 E(IMPR)=9.766 E(VDW )=33.240 E(ELEC)=40.608 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=7.879 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2198.394 E(kin)=8810.736 temperature=500.566 | | Etotal =-11009.129 grad(E)=35.322 E(BOND)=2811.305 E(ANGL)=2371.297 | | E(DIHE)=1925.561 E(IMPR)=194.130 E(VDW )=597.840 E(ELEC)=-19028.466 | | E(HARM)=0.000 E(CDIH)=18.457 E(NCS )=0.000 E(NOE )=100.747 | | 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 1150 steps ----------------------- | E(kin)+E(total)=541.674 E(kin)=59.500 temperature=3.380 | | Etotal =535.741 grad(E)=0.557 E(BOND)=88.737 E(ANGL)=55.430 | | E(DIHE)=102.833 E(IMPR)=13.858 E(VDW )=131.936 E(ELEC)=358.005 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=11.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2693.102 E(kin)=8801.942 temperature=500.066 | | Etotal =-11495.044 grad(E)=34.797 E(BOND)=2728.507 E(ANGL)=2416.536 | | E(DIHE)=1890.808 E(IMPR)=185.212 E(VDW )=350.643 E(ELEC)=-19183.227 | | E(HARM)=0.000 E(CDIH)=17.568 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2674.492 E(kin)=8806.971 temperature=500.352 | | Etotal =-11481.462 grad(E)=34.966 E(BOND)=2754.182 E(ANGL)=2362.261 | | E(DIHE)=1872.610 E(IMPR)=201.627 E(VDW )=504.649 E(ELEC)=-19302.728 | | E(HARM)=0.000 E(CDIH)=20.177 E(NCS )=0.000 E(NOE )=105.760 | | 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)=36.870 E(kin)=38.267 temperature=2.174 | | Etotal =49.858 grad(E)=0.177 E(BOND)=37.388 E(ANGL)=36.420 | | E(DIHE)=16.542 E(IMPR)=5.173 E(VDW )=63.930 E(ELEC)=50.010 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=11.159 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2218.231 E(kin)=8810.579 temperature=500.557 | | Etotal =-11028.810 grad(E)=35.307 E(BOND)=2808.925 E(ANGL)=2370.920 | | E(DIHE)=1923.354 E(IMPR)=194.442 E(VDW )=593.957 E(ELEC)=-19039.893 | | E(HARM)=0.000 E(CDIH)=18.529 E(NCS )=0.000 E(NOE )=100.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=538.788 E(kin)=58.774 temperature=3.339 | | Etotal =532.984 grad(E)=0.551 E(BOND)=87.947 E(ANGL)=54.799 | | E(DIHE)=101.279 E(IMPR)=13.689 E(VDW )=131.145 E(ELEC)=354.873 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=11.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2560.307 E(kin)=8728.456 temperature=495.891 | | Etotal =-11288.762 grad(E)=35.410 E(BOND)=2789.207 E(ANGL)=2394.716 | | E(DIHE)=1851.790 E(IMPR)=193.153 E(VDW )=383.003 E(ELEC)=-19018.916 | | E(HARM)=0.000 E(CDIH)=24.582 E(NCS )=0.000 E(NOE )=93.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2600.860 E(kin)=8784.671 temperature=499.085 | | Etotal =-11385.531 grad(E)=34.949 E(BOND)=2736.359 E(ANGL)=2380.376 | | E(DIHE)=1869.475 E(IMPR)=189.885 E(VDW )=327.536 E(ELEC)=-19008.163 | | E(HARM)=0.000 E(CDIH)=23.910 E(NCS )=0.000 E(NOE )=95.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.861 E(kin)=35.180 temperature=1.999 | | Etotal =54.035 grad(E)=0.211 E(BOND)=32.667 E(ANGL)=31.923 | | E(DIHE)=14.705 E(IMPR)=6.319 E(VDW )=25.663 E(ELEC)=67.892 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2233.536 E(kin)=8809.542 temperature=500.498 | | Etotal =-11043.079 grad(E)=35.293 E(BOND)=2806.022 E(ANGL)=2371.298 | | E(DIHE)=1921.199 E(IMPR)=194.260 E(VDW )=583.300 E(ELEC)=-19038.624 | | E(HARM)=0.000 E(CDIH)=18.744 E(NCS )=0.000 E(NOE )=100.721 | | 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 1250 steps ----------------------- | E(kin)+E(total)=533.298 E(kin)=58.236 temperature=3.309 | | Etotal =526.984 grad(E)=0.546 E(BOND)=87.579 E(ANGL)=54.102 | | E(DIHE)=99.836 E(IMPR)=13.501 E(VDW )=138.791 E(ELEC)=348.024 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=11.691 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2700.370 E(kin)=8693.200 temperature=493.888 | | Etotal =-11393.570 grad(E)=35.444 E(BOND)=2811.060 E(ANGL)=2366.637 | | E(DIHE)=1853.272 E(IMPR)=199.478 E(VDW )=420.563 E(ELEC)=-19163.735 | | E(HARM)=0.000 E(CDIH)=14.815 E(NCS )=0.000 E(NOE )=104.342 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2616.914 E(kin)=8817.680 temperature=500.961 | | Etotal =-11434.595 grad(E)=34.974 E(BOND)=2753.589 E(ANGL)=2361.162 | | E(DIHE)=1852.631 E(IMPR)=198.499 E(VDW )=420.063 E(ELEC)=-19135.600 | | E(HARM)=0.000 E(CDIH)=17.187 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)=52.390 E(kin)=38.695 temperature=2.198 | | Etotal =67.407 grad(E)=0.274 E(BOND)=39.656 E(ANGL)=46.053 | | E(DIHE)=7.926 E(IMPR)=2.574 E(VDW )=39.231 E(ELEC)=81.303 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=12.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2248.282 E(kin)=8809.855 temperature=500.516 | | Etotal =-11058.137 grad(E)=35.281 E(BOND)=2804.006 E(ANGL)=2370.908 | | E(DIHE)=1918.562 E(IMPR)=194.423 E(VDW )=577.022 E(ELEC)=-19042.354 | | E(HARM)=0.000 E(CDIH)=18.684 E(NCS )=0.000 E(NOE )=100.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=528.213 E(kin)=57.629 temperature=3.274 | | Etotal =522.374 grad(E)=0.542 E(BOND)=86.818 E(ANGL)=53.850 | | E(DIHE)=98.794 E(IMPR)=13.274 E(VDW )=139.881 E(ELEC)=342.147 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=11.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2623.748 E(kin)=8755.716 temperature=497.440 | | Etotal =-11379.463 grad(E)=35.033 E(BOND)=2794.285 E(ANGL)=2361.198 | | E(DIHE)=1860.888 E(IMPR)=214.795 E(VDW )=419.489 E(ELEC)=-19140.662 | | E(HARM)=0.000 E(CDIH)=12.383 E(NCS )=0.000 E(NOE )=98.161 | | 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)=-2604.961 E(kin)=8791.283 temperature=499.461 | | Etotal =-11396.244 grad(E)=35.038 E(BOND)=2760.478 E(ANGL)=2350.656 | | E(DIHE)=1857.335 E(IMPR)=199.936 E(VDW )=341.488 E(ELEC)=-19017.281 | | E(HARM)=0.000 E(CDIH)=18.094 E(NCS )=0.000 E(NOE )=93.051 | | 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)=32.832 E(kin)=49.475 temperature=2.811 | | Etotal =46.232 grad(E)=0.268 E(BOND)=34.509 E(ANGL)=33.336 | | E(DIHE)=5.870 E(IMPR)=9.553 E(VDW )=50.998 E(ELEC)=79.623 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=11.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2261.492 E(kin)=8809.168 temperature=500.477 | | Etotal =-11070.659 grad(E)=35.272 E(BOND)=2802.394 E(ANGL)=2370.158 | | E(DIHE)=1916.294 E(IMPR)=194.627 E(VDW )=568.298 E(ELEC)=-19041.425 | | E(HARM)=0.000 E(CDIH)=18.663 E(NCS )=0.000 E(NOE )=100.332 | | 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 1350 steps ----------------------- | E(kin)+E(total)=522.736 E(kin)=57.454 temperature=3.264 | | Etotal =516.647 grad(E)=0.536 E(BOND)=85.848 E(ANGL)=53.369 | | E(DIHE)=97.640 E(IMPR)=13.196 E(VDW )=144.627 E(ELEC)=336.134 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=11.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2645.035 E(kin)=8787.795 temperature=499.263 | | Etotal =-11432.829 grad(E)=34.670 E(BOND)=2774.688 E(ANGL)=2320.724 | | E(DIHE)=1847.065 E(IMPR)=199.640 E(VDW )=348.880 E(ELEC)=-19049.137 | | E(HARM)=0.000 E(CDIH)=21.110 E(NCS )=0.000 E(NOE )=104.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2684.817 E(kin)=8802.329 temperature=500.088 | | Etotal =-11487.146 grad(E)=34.987 E(BOND)=2748.781 E(ANGL)=2335.304 | | E(DIHE)=1852.385 E(IMPR)=200.353 E(VDW )=409.658 E(ELEC)=-19146.362 | | E(HARM)=0.000 E(CDIH)=15.321 E(NCS )=0.000 E(NOE )=97.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.692 E(kin)=51.513 temperature=2.927 | | Etotal =57.617 grad(E)=0.218 E(BOND)=24.638 E(ANGL)=48.825 | | E(DIHE)=14.130 E(IMPR)=5.765 E(VDW )=23.534 E(ELEC)=40.064 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=7.720 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2276.611 E(kin)=8808.923 temperature=500.463 | | Etotal =-11085.534 grad(E)=35.261 E(BOND)=2800.479 E(ANGL)=2368.914 | | E(DIHE)=1914.012 E(IMPR)=194.832 E(VDW )=562.632 E(ELEC)=-19045.173 | | E(HARM)=0.000 E(CDIH)=18.543 E(NCS )=0.000 E(NOE )=100.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=519.339 E(kin)=57.267 temperature=3.254 | | Etotal =513.306 grad(E)=0.531 E(BOND)=85.013 E(ANGL)=53.605 | | E(DIHE)=96.649 E(IMPR)=13.047 E(VDW )=145.108 E(ELEC)=330.737 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=11.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2553.242 E(kin)=8746.150 temperature=496.897 | | Etotal =-11299.391 grad(E)=35.056 E(BOND)=2782.213 E(ANGL)=2366.938 | | E(DIHE)=1854.175 E(IMPR)=191.912 E(VDW )=294.597 E(ELEC)=-18924.335 | | E(HARM)=0.000 E(CDIH)=15.790 E(NCS )=0.000 E(NOE )=119.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.170 E(kin)=8789.770 temperature=499.375 | | Etotal =-11371.940 grad(E)=35.109 E(BOND)=2763.812 E(ANGL)=2363.894 | | E(DIHE)=1859.534 E(IMPR)=201.050 E(VDW )=312.176 E(ELEC)=-18995.207 | | E(HARM)=0.000 E(CDIH)=21.304 E(NCS )=0.000 E(NOE )=101.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.250 E(kin)=43.918 temperature=2.495 | | Etotal =45.897 grad(E)=0.267 E(BOND)=33.076 E(ANGL)=35.409 | | E(DIHE)=6.751 E(IMPR)=7.596 E(VDW )=10.126 E(ELEC)=32.736 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=7.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2287.147 E(kin)=8808.263 temperature=500.426 | | Etotal =-11095.410 grad(E)=35.256 E(BOND)=2799.215 E(ANGL)=2368.741 | | E(DIHE)=1912.133 E(IMPR)=195.046 E(VDW )=553.996 E(ELEC)=-19043.450 | | E(HARM)=0.000 E(CDIH)=18.638 E(NCS )=0.000 E(NOE )=100.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=513.355 E(kin)=56.966 temperature=3.236 | | Etotal =507.150 grad(E)=0.525 E(BOND)=84.027 E(ANGL)=53.089 | | E(DIHE)=95.495 E(IMPR)=12.948 E(VDW )=149.741 E(ELEC)=325.170 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=11.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2455.509 E(kin)=8817.401 temperature=500.945 | | Etotal =-11272.910 grad(E)=35.331 E(BOND)=2763.556 E(ANGL)=2460.584 | | E(DIHE)=1853.876 E(IMPR)=192.529 E(VDW )=262.470 E(ELEC)=-18927.355 | | E(HARM)=0.000 E(CDIH)=21.111 E(NCS )=0.000 E(NOE )=100.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2485.684 E(kin)=8791.826 temperature=499.492 | | Etotal =-11277.510 grad(E)=35.220 E(BOND)=2772.716 E(ANGL)=2398.667 | | E(DIHE)=1852.488 E(IMPR)=196.292 E(VDW )=320.320 E(ELEC)=-18941.989 | | E(HARM)=0.000 E(CDIH)=20.628 E(NCS )=0.000 E(NOE )=103.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.551 E(kin)=42.710 temperature=2.426 | | Etotal =43.809 grad(E)=0.246 E(BOND)=30.226 E(ANGL)=45.293 | | E(DIHE)=7.087 E(IMPR)=6.236 E(VDW )=22.743 E(ELEC)=36.664 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=6.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2293.765 E(kin)=8807.715 temperature=500.394 | | Etotal =-11101.480 grad(E)=35.255 E(BOND)=2798.331 E(ANGL)=2369.738 | | E(DIHE)=1910.145 E(IMPR)=195.088 E(VDW )=546.207 E(ELEC)=-19040.068 | | E(HARM)=0.000 E(CDIH)=18.705 E(NCS )=0.000 E(NOE )=100.375 | | 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 1500 steps ----------------------- | E(kin)+E(total)=506.001 E(kin)=56.626 temperature=3.217 | | Etotal =499.760 grad(E)=0.518 E(BOND)=82.935 E(ANGL)=53.120 | | E(DIHE)=94.507 E(IMPR)=12.783 E(VDW )=153.139 E(ELEC)=320.292 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=11.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2460.625 E(kin)=8792.735 temperature=499.543 | | Etotal =-11253.360 grad(E)=35.794 E(BOND)=2830.696 E(ANGL)=2414.709 | | E(DIHE)=1846.339 E(IMPR)=201.545 E(VDW )=397.954 E(ELEC)=-19064.502 | | E(HARM)=0.000 E(CDIH)=22.928 E(NCS )=0.000 E(NOE )=96.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.587 E(kin)=8802.757 temperature=500.113 | | Etotal =-11272.344 grad(E)=35.202 E(BOND)=2779.552 E(ANGL)=2388.177 | | E(DIHE)=1851.325 E(IMPR)=196.690 E(VDW )=334.066 E(ELEC)=-18941.762 | | E(HARM)=0.000 E(CDIH)=18.497 E(NCS )=0.000 E(NOE )=101.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.113 E(kin)=42.125 temperature=2.393 | | Etotal =48.362 grad(E)=0.261 E(BOND)=45.016 E(ANGL)=30.657 | | E(DIHE)=4.356 E(IMPR)=6.048 E(VDW )=54.532 E(ELEC)=82.480 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=10.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2299.437 E(kin)=8807.555 temperature=500.385 | | Etotal =-11106.992 grad(E)=35.253 E(BOND)=2797.725 E(ANGL)=2370.333 | | E(DIHE)=1908.248 E(IMPR)=195.139 E(VDW )=539.363 E(ELEC)=-19036.897 | | E(HARM)=0.000 E(CDIH)=18.698 E(NCS )=0.000 E(NOE )=100.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=498.763 E(kin)=56.223 temperature=3.194 | | Etotal =492.636 grad(E)=0.512 E(BOND)=82.053 E(ANGL)=52.647 | | E(DIHE)=93.553 E(IMPR)=12.625 E(VDW )=155.550 E(ELEC)=315.910 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=11.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2535.702 E(kin)=8786.135 temperature=499.168 | | Etotal =-11321.838 grad(E)=35.167 E(BOND)=2826.992 E(ANGL)=2435.796 | | E(DIHE)=1866.170 E(IMPR)=185.075 E(VDW )=554.015 E(ELEC)=-19278.679 | | E(HARM)=0.000 E(CDIH)=12.252 E(NCS )=0.000 E(NOE )=76.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.286 E(kin)=8808.016 temperature=500.412 | | Etotal =-11327.302 grad(E)=35.166 E(BOND)=2782.674 E(ANGL)=2382.129 | | E(DIHE)=1866.085 E(IMPR)=190.805 E(VDW )=443.538 E(ELEC)=-19105.585 | | E(HARM)=0.000 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=93.742 | | 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)=43.615 E(kin)=50.611 temperature=2.875 | | Etotal =64.274 grad(E)=0.330 E(BOND)=42.123 E(ANGL)=34.287 | | E(DIHE)=14.029 E(IMPR)=4.931 E(VDW )=58.070 E(ELEC)=93.300 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=7.593 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2306.307 E(kin)=8807.569 temperature=500.386 | | Etotal =-11113.877 grad(E)=35.251 E(BOND)=2797.255 E(ANGL)=2370.701 | | E(DIHE)=1906.930 E(IMPR)=195.004 E(VDW )=536.369 E(ELEC)=-19039.043 | | E(HARM)=0.000 E(CDIH)=18.717 E(NCS )=0.000 E(NOE )=100.190 | | 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)=492.457 E(kin)=56.056 temperature=3.185 | | Etotal =486.523 grad(E)=0.507 E(BOND)=81.146 E(ANGL)=52.211 | | E(DIHE)=92.404 E(IMPR)=12.479 E(VDW )=154.348 E(ELEC)=311.601 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=11.392 | | 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 695778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2569.804 E(kin)=8755.503 temperature=497.428 | | Etotal =-11325.307 grad(E)=35.148 E(BOND)=2848.781 E(ANGL)=2362.335 | | E(DIHE)=1840.953 E(IMPR)=187.868 E(VDW )=280.564 E(ELEC)=-18972.125 | | E(HARM)=0.000 E(CDIH)=20.673 E(NCS )=0.000 E(NOE )=105.645 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2570.374 E(kin)=8804.416 temperature=500.207 | | Etotal =-11374.790 grad(E)=35.113 E(BOND)=2769.935 E(ANGL)=2388.260 | | E(DIHE)=1856.765 E(IMPR)=191.328 E(VDW )=397.722 E(ELEC)=-19099.358 | | E(HARM)=0.000 E(CDIH)=19.460 E(NCS )=0.000 E(NOE )=101.099 | | 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)=22.629 E(kin)=41.281 temperature=2.345 | | Etotal =43.480 grad(E)=0.208 E(BOND)=38.829 E(ANGL)=44.758 | | E(DIHE)=16.470 E(IMPR)=5.085 E(VDW )=80.751 E(ELEC)=99.762 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=11.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2314.309 E(kin)=8807.474 temperature=500.381 | | Etotal =-11121.783 grad(E)=35.246 E(BOND)=2796.427 E(ANGL)=2371.234 | | E(DIHE)=1905.410 E(IMPR)=194.892 E(VDW )=532.167 E(ELEC)=-19040.871 | | E(HARM)=0.000 E(CDIH)=18.740 E(NCS )=0.000 E(NOE )=100.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=487.062 E(kin)=55.669 temperature=3.163 | | Etotal =481.238 grad(E)=0.501 E(BOND)=80.329 E(ANGL)=52.088 | | E(DIHE)=91.444 E(IMPR)=12.337 E(VDW )=154.479 E(ELEC)=307.508 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=11.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2503.457 E(kin)=8840.521 temperature=502.258 | | Etotal =-11343.979 grad(E)=35.530 E(BOND)=2829.451 E(ANGL)=2353.083 | | E(DIHE)=1846.037 E(IMPR)=187.082 E(VDW )=433.384 E(ELEC)=-19113.770 | | E(HARM)=0.000 E(CDIH)=25.779 E(NCS )=0.000 E(NOE )=94.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2552.226 E(kin)=8796.123 temperature=499.736 | | Etotal =-11348.349 grad(E)=35.126 E(BOND)=2753.703 E(ANGL)=2373.629 | | E(DIHE)=1852.061 E(IMPR)=193.165 E(VDW )=360.393 E(ELEC)=-19003.691 | | E(HARM)=0.000 E(CDIH)=22.227 E(NCS )=0.000 E(NOE )=100.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.853 E(kin)=42.518 temperature=2.416 | | Etotal =49.978 grad(E)=0.155 E(BOND)=36.045 E(ANGL)=34.747 | | E(DIHE)=11.306 E(IMPR)=5.190 E(VDW )=59.115 E(ELEC)=36.136 | | E(HARM)=0.000 E(CDIH)=6.057 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2321.307 E(kin)=8807.140 temperature=500.362 | | Etotal =-11128.447 grad(E)=35.243 E(BOND)=2795.171 E(ANGL)=2371.304 | | E(DIHE)=1903.841 E(IMPR)=194.842 E(VDW )=527.115 E(ELEC)=-19039.778 | | E(HARM)=0.000 E(CDIH)=18.842 E(NCS )=0.000 E(NOE )=100.216 | | 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 1700 steps ----------------------- | E(kin)+E(total)=481.558 E(kin)=55.360 temperature=3.145 | | Etotal =475.728 grad(E)=0.495 E(BOND)=79.708 E(ANGL)=51.663 | | E(DIHE)=90.560 E(IMPR)=12.190 E(VDW )=155.264 E(ELEC)=303.081 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=11.261 | | 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 695813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2558.603 E(kin)=8709.524 temperature=494.816 | | Etotal =-11268.128 grad(E)=35.253 E(BOND)=2791.729 E(ANGL)=2432.734 | | E(DIHE)=1848.635 E(IMPR)=198.786 E(VDW )=477.146 E(ELEC)=-19121.570 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=95.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2601.687 E(kin)=8802.991 temperature=500.126 | | Etotal =-11404.679 grad(E)=35.093 E(BOND)=2756.906 E(ANGL)=2392.705 | | E(DIHE)=1851.252 E(IMPR)=199.229 E(VDW )=415.572 E(ELEC)=-19135.309 | | E(HARM)=0.000 E(CDIH)=21.790 E(NCS )=0.000 E(NOE )=93.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.908 E(kin)=59.228 temperature=3.365 | | Etotal =60.004 grad(E)=0.259 E(BOND)=33.567 E(ANGL)=36.346 | | E(DIHE)=9.365 E(IMPR)=5.326 E(VDW )=24.765 E(ELEC)=24.670 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2329.318 E(kin)=8807.021 temperature=500.355 | | Etotal =-11136.339 grad(E)=35.239 E(BOND)=2794.077 E(ANGL)=2371.915 | | E(DIHE)=1902.338 E(IMPR)=194.967 E(VDW )=523.928 E(ELEC)=-19042.507 | | E(HARM)=0.000 E(CDIH)=18.926 E(NCS )=0.000 E(NOE )=100.015 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=476.950 E(kin)=55.479 temperature=3.152 | | Etotal =471.245 grad(E)=0.491 E(BOND)=79.023 E(ANGL)=51.412 | | E(DIHE)=89.699 E(IMPR)=12.070 E(VDW )=154.211 E(ELEC)=299.173 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=11.176 | | 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 696317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2530.561 E(kin)=8895.093 temperature=505.359 | | Etotal =-11425.654 grad(E)=35.004 E(BOND)=2738.055 E(ANGL)=2308.874 | | E(DIHE)=1876.085 E(IMPR)=180.995 E(VDW )=292.690 E(ELEC)=-18940.065 | | E(HARM)=0.000 E(CDIH)=23.458 E(NCS )=0.000 E(NOE )=94.254 | | 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)=-2547.556 E(kin)=8801.920 temperature=500.065 | | Etotal =-11349.476 grad(E)=35.179 E(BOND)=2769.450 E(ANGL)=2352.383 | | E(DIHE)=1850.866 E(IMPR)=192.041 E(VDW )=373.198 E(ELEC)=-19002.518 | | E(HARM)=0.000 E(CDIH)=19.224 E(NCS )=0.000 E(NOE )=95.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.645 E(kin)=54.907 temperature=3.119 | | Etotal =56.324 grad(E)=0.292 E(BOND)=45.379 E(ANGL)=34.404 | | E(DIHE)=7.877 E(IMPR)=6.075 E(VDW )=52.665 E(ELEC)=55.316 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=7.520 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2335.380 E(kin)=8806.880 temperature=500.347 | | Etotal =-11142.260 grad(E)=35.237 E(BOND)=2793.393 E(ANGL)=2371.373 | | E(DIHE)=1900.909 E(IMPR)=194.886 E(VDW )=519.741 E(ELEC)=-19041.396 | | E(HARM)=0.000 E(CDIH)=18.935 E(NCS )=0.000 E(NOE )=99.900 | | 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 1800 steps ----------------------- | E(kin)+E(total)=471.657 E(kin)=55.469 temperature=3.151 | | Etotal =466.066 grad(E)=0.486 E(BOND)=78.388 E(ANGL)=51.117 | | E(DIHE)=88.858 E(IMPR)=11.954 E(VDW )=154.308 E(ELEC)=295.205 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=11.112 | | 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 695421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2573.356 E(kin)=8779.796 temperature=498.808 | | Etotal =-11353.152 grad(E)=35.269 E(BOND)=2780.682 E(ANGL)=2419.351 | | E(DIHE)=1853.633 E(IMPR)=188.089 E(VDW )=395.504 E(ELEC)=-19088.432 | | E(HARM)=0.000 E(CDIH)=13.845 E(NCS )=0.000 E(NOE )=84.176 | | 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)=-2557.096 E(kin)=8803.796 temperature=500.172 | | Etotal =-11360.892 grad(E)=35.243 E(BOND)=2774.148 E(ANGL)=2352.168 | | E(DIHE)=1864.447 E(IMPR)=180.873 E(VDW )=406.613 E(ELEC)=-19052.271 | | E(HARM)=0.000 E(CDIH)=22.517 E(NCS )=0.000 E(NOE )=90.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.309 E(kin)=42.572 temperature=2.419 | | Etotal =44.682 grad(E)=0.281 E(BOND)=36.971 E(ANGL)=35.132 | | E(DIHE)=6.816 E(IMPR)=5.443 E(VDW )=55.999 E(ELEC)=64.710 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=4.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2341.372 E(kin)=8806.796 temperature=500.342 | | Etotal =-11148.168 grad(E)=35.237 E(BOND)=2792.873 E(ANGL)=2370.854 | | E(DIHE)=1899.923 E(IMPR)=194.507 E(VDW )=516.684 E(ELEC)=-19041.690 | | E(HARM)=0.000 E(CDIH)=19.032 E(NCS )=0.000 E(NOE )=99.649 | | 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 1850 steps ----------------------- | E(kin)+E(total)=466.632 E(kin)=55.162 temperature=3.134 | | Etotal =461.149 grad(E)=0.482 E(BOND)=77.623 E(ANGL)=50.847 | | E(DIHE)=87.855 E(IMPR)=12.042 E(VDW )=153.586 E(ELEC)=291.388 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=11.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2562.488 E(kin)=8807.266 temperature=500.369 | | Etotal =-11369.754 grad(E)=35.316 E(BOND)=2804.691 E(ANGL)=2282.548 | | E(DIHE)=1854.316 E(IMPR)=191.242 E(VDW )=426.938 E(ELEC)=-19065.889 | | E(HARM)=0.000 E(CDIH)=28.160 E(NCS )=0.000 E(NOE )=108.241 | | 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)=-2595.908 E(kin)=8800.204 temperature=499.968 | | Etotal =-11396.112 grad(E)=35.300 E(BOND)=2775.466 E(ANGL)=2345.377 | | E(DIHE)=1859.494 E(IMPR)=190.669 E(VDW )=455.581 E(ELEC)=-19150.421 | | E(HARM)=0.000 E(CDIH)=24.111 E(NCS )=0.000 E(NOE )=103.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.531 E(kin)=51.817 temperature=2.944 | | Etotal =56.543 grad(E)=0.288 E(BOND)=33.382 E(ANGL)=50.013 | | E(DIHE)=11.601 E(IMPR)=3.786 E(VDW )=33.602 E(ELEC)=49.284 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=9.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2348.070 E(kin)=8806.623 temperature=500.332 | | Etotal =-11154.693 grad(E)=35.239 E(BOND)=2792.415 E(ANGL)=2370.183 | | E(DIHE)=1898.859 E(IMPR)=194.406 E(VDW )=515.076 E(ELEC)=-19044.552 | | E(HARM)=0.000 E(CDIH)=19.165 E(NCS )=0.000 E(NOE )=99.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=462.272 E(kin)=55.087 temperature=3.130 | | Etotal =456.860 grad(E)=0.478 E(BOND)=76.837 E(ANGL)=50.989 | | E(DIHE)=86.953 E(IMPR)=11.914 E(VDW )=151.965 E(ELEC)=288.166 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=11.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2473.096 E(kin)=8874.622 temperature=504.196 | | Etotal =-11347.718 grad(E)=35.005 E(BOND)=2807.626 E(ANGL)=2300.052 | | E(DIHE)=1851.911 E(IMPR)=199.577 E(VDW )=346.916 E(ELEC)=-18959.137 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=90.453 | | 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)=-2510.538 E(kin)=8789.807 temperature=499.377 | | Etotal =-11300.345 grad(E)=35.403 E(BOND)=2788.604 E(ANGL)=2392.462 | | E(DIHE)=1851.280 E(IMPR)=200.029 E(VDW )=392.958 E(ELEC)=-19042.189 | | E(HARM)=0.000 E(CDIH)=18.900 E(NCS )=0.000 E(NOE )=97.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.016 E(kin)=43.908 temperature=2.495 | | Etotal =55.072 grad(E)=0.286 E(BOND)=36.577 E(ANGL)=47.842 | | E(DIHE)=7.581 E(IMPR)=7.273 E(VDW )=43.855 E(ELEC)=59.086 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=6.535 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2352.236 E(kin)=8806.192 temperature=500.308 | | Etotal =-11158.428 grad(E)=35.243 E(BOND)=2792.317 E(ANGL)=2370.755 | | E(DIHE)=1897.639 E(IMPR)=194.550 E(VDW )=511.945 E(ELEC)=-19044.491 | | E(HARM)=0.000 E(CDIH)=19.158 E(NCS )=0.000 E(NOE )=99.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=457.067 E(kin)=54.893 temperature=3.119 | | Etotal =451.638 grad(E)=0.475 E(BOND)=76.073 E(ANGL)=51.032 | | E(DIHE)=86.169 E(IMPR)=11.851 E(VDW )=151.404 E(ELEC)=284.605 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=10.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2488.635 E(kin)=8850.533 temperature=502.827 | | Etotal =-11339.168 grad(E)=34.948 E(BOND)=2811.025 E(ANGL)=2303.655 | | E(DIHE)=1859.776 E(IMPR)=193.057 E(VDW )=233.787 E(ELEC)=-18862.925 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=106.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2505.530 E(kin)=8802.721 temperature=500.111 | | Etotal =-11308.251 grad(E)=35.399 E(BOND)=2783.872 E(ANGL)=2397.568 | | E(DIHE)=1854.964 E(IMPR)=190.017 E(VDW )=321.041 E(ELEC)=-18975.252 | | E(HARM)=0.000 E(CDIH)=20.643 E(NCS )=0.000 E(NOE )=98.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.411 E(kin)=56.112 temperature=3.188 | | Etotal =62.080 grad(E)=0.385 E(BOND)=28.979 E(ANGL)=50.018 | | E(DIHE)=9.938 E(IMPR)=6.407 E(VDW )=40.379 E(ELEC)=63.697 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=8.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2356.069 E(kin)=8806.105 temperature=500.303 | | Etotal =-11162.174 grad(E)=35.247 E(BOND)=2792.106 E(ANGL)=2371.425 | | E(DIHE)=1896.572 E(IMPR)=194.437 E(VDW )=507.172 E(ELEC)=-19042.760 | | E(HARM)=0.000 E(CDIH)=19.196 E(NCS )=0.000 E(NOE )=99.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=451.974 E(kin)=54.927 temperature=3.121 | | Etotal =446.678 grad(E)=0.473 E(BOND)=75.268 E(ANGL)=51.178 | | E(DIHE)=85.360 E(IMPR)=11.767 E(VDW )=152.575 E(ELEC)=281.413 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=10.928 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.03799 -0.02109 -0.00934 ang. mom. [amu A/ps] :-135563.30953-406753.31344 453504.66336 kin. ener. [Kcal/mol] : 0.69704 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/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 14983 exclusions, 5043 interactions(1-4) and 9940 GB exclusions NBONDS: found 693924 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)=-1447.174 E(kin)=8562.449 temperature=486.460 | | Etotal =-10009.623 grad(E)=34.442 E(BOND)=2761.946 E(ANGL)=2365.206 | | E(DIHE)=3099.626 E(IMPR)=270.280 E(VDW )=233.787 E(ELEC)=-18862.925 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=106.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1326.895 E(kin)=8820.368 temperature=501.113 | | Etotal =-10147.263 grad(E)=34.993 E(BOND)=2794.330 E(ANGL)=2368.758 | | E(DIHE)=2916.367 E(IMPR)=251.645 E(VDW )=419.363 E(ELEC)=-19011.439 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=96.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1297.593 E(kin)=8791.745 temperature=499.487 | | Etotal =-10089.339 grad(E)=35.231 E(BOND)=2785.317 E(ANGL)=2405.982 | | E(DIHE)=2965.099 E(IMPR)=247.186 E(VDW )=380.632 E(ELEC)=-19008.485 | | E(HARM)=0.000 E(CDIH)=20.689 E(NCS )=0.000 E(NOE )=114.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.334 E(kin)=88.788 temperature=5.044 | | Etotal =88.015 grad(E)=0.484 E(BOND)=58.784 E(ANGL)=59.107 | | E(DIHE)=42.876 E(IMPR)=6.398 E(VDW )=61.001 E(ELEC)=53.895 | | E(HARM)=0.000 E(CDIH)=7.694 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1259.366 E(kin)=8766.213 temperature=498.037 | | Etotal =-10025.579 grad(E)=35.408 E(BOND)=2776.705 E(ANGL)=2398.587 | | E(DIHE)=2909.557 E(IMPR)=233.901 E(VDW )=423.444 E(ELEC)=-18890.460 | | E(HARM)=0.000 E(CDIH)=24.888 E(NCS )=0.000 E(NOE )=97.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1293.250 E(kin)=8792.454 temperature=499.527 | | Etotal =-10085.704 grad(E)=35.250 E(BOND)=2783.204 E(ANGL)=2393.547 | | E(DIHE)=2910.287 E(IMPR)=248.984 E(VDW )=397.391 E(ELEC)=-18938.983 | | E(HARM)=0.000 E(CDIH)=19.271 E(NCS )=0.000 E(NOE )=100.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.487 E(kin)=65.842 temperature=3.741 | | Etotal =76.022 grad(E)=0.474 E(BOND)=48.358 E(ANGL)=51.592 | | E(DIHE)=8.265 E(IMPR)=6.998 E(VDW )=26.166 E(ELEC)=40.030 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=7.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1295.421 E(kin)=8792.100 temperature=499.507 | | Etotal =-10087.521 grad(E)=35.240 E(BOND)=2784.260 E(ANGL)=2399.764 | | E(DIHE)=2937.693 E(IMPR)=248.085 E(VDW )=389.012 E(ELEC)=-18973.734 | | E(HARM)=0.000 E(CDIH)=19.980 E(NCS )=0.000 E(NOE )=107.419 | | 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 100 steps ----------------------- | E(kin)+E(total)=38.229 E(kin)=78.162 temperature=4.441 | | Etotal =82.257 grad(E)=0.479 E(BOND)=53.834 E(ANGL)=55.824 | | E(DIHE)=41.284 E(IMPR)=6.765 E(VDW )=47.677 E(ELEC)=58.832 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=9.658 | | 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 696953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1335.487 E(kin)=8899.182 temperature=505.591 | | Etotal =-10234.669 grad(E)=35.088 E(BOND)=2677.268 E(ANGL)=2397.809 | | E(DIHE)=2885.666 E(IMPR)=232.033 E(VDW )=234.254 E(ELEC)=-18777.793 | | E(HARM)=0.000 E(CDIH)=18.097 E(NCS )=0.000 E(NOE )=97.998 | | 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)=-1311.959 E(kin)=8814.101 temperature=500.757 | | Etotal =-10126.060 grad(E)=35.257 E(BOND)=2777.753 E(ANGL)=2373.038 | | E(DIHE)=2897.458 E(IMPR)=230.413 E(VDW )=351.403 E(ELEC)=-18884.270 | | E(HARM)=0.000 E(CDIH)=18.531 E(NCS )=0.000 E(NOE )=109.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.329 E(kin)=55.529 temperature=3.155 | | Etotal =61.171 grad(E)=0.311 E(BOND)=47.326 E(ANGL)=40.022 | | E(DIHE)=9.972 E(IMPR)=5.639 E(VDW )=65.993 E(ELEC)=79.063 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=7.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1300.934 E(kin)=8799.434 temperature=499.924 | | Etotal =-10100.368 grad(E)=35.246 E(BOND)=2782.091 E(ANGL)=2390.855 | | E(DIHE)=2924.281 E(IMPR)=242.194 E(VDW )=376.475 E(ELEC)=-18943.913 | | E(HARM)=0.000 E(CDIH)=19.497 E(NCS )=0.000 E(NOE )=108.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=38.406 E(kin)=72.168 temperature=4.100 | | Etotal =78.027 grad(E)=0.431 E(BOND)=51.847 E(ANGL)=52.633 | | E(DIHE)=39.104 E(IMPR)=10.512 E(VDW )=57.284 E(ELEC)=78.548 | | E(HARM)=0.000 E(CDIH)=6.149 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 697871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1326.221 E(kin)=8810.839 temperature=500.572 | | Etotal =-10137.060 grad(E)=35.470 E(BOND)=2682.254 E(ANGL)=2416.940 | | E(DIHE)=2871.938 E(IMPR)=245.225 E(VDW )=242.271 E(ELEC)=-18719.170 | | E(HARM)=0.000 E(CDIH)=16.744 E(NCS )=0.000 E(NOE )=106.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1351.959 E(kin)=8799.410 temperature=499.923 | | Etotal =-10151.368 grad(E)=35.196 E(BOND)=2762.556 E(ANGL)=2376.271 | | E(DIHE)=2892.986 E(IMPR)=233.304 E(VDW )=221.602 E(ELEC)=-18758.415 | | E(HARM)=0.000 E(CDIH)=20.993 E(NCS )=0.000 E(NOE )=99.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.670 E(kin)=51.571 temperature=2.930 | | Etotal =57.539 grad(E)=0.263 E(BOND)=42.954 E(ANGL)=42.673 | | E(DIHE)=12.153 E(IMPR)=8.295 E(VDW )=23.792 E(ELEC)=46.318 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=5.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1313.690 E(kin)=8799.428 temperature=499.924 | | Etotal =-10113.118 grad(E)=35.233 E(BOND)=2777.207 E(ANGL)=2387.209 | | E(DIHE)=2916.457 E(IMPR)=239.972 E(VDW )=337.757 E(ELEC)=-18897.539 | | E(HARM)=0.000 E(CDIH)=19.871 E(NCS )=0.000 E(NOE )=105.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=42.774 E(kin)=67.610 temperature=3.841 | | Etotal =76.691 grad(E)=0.396 E(BOND)=50.486 E(ANGL)=50.722 | | E(DIHE)=36.979 E(IMPR)=10.719 E(VDW )=84.261 E(ELEC)=107.775 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=9.123 | | 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] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.01011 0.06252 -0.01817 ang. mom. [amu A/ps] : -88888.61687 -19432.68523 -50143.14927 kin. ener. [Kcal/mol] : 1.53161 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1535.470 E(kin)=8489.726 temperature=482.328 | | Etotal =-10025.196 grad(E)=34.995 E(BOND)=2632.200 E(ANGL)=2480.768 | | E(DIHE)=2871.938 E(IMPR)=343.315 E(VDW )=242.271 E(ELEC)=-18719.170 | | E(HARM)=0.000 E(CDIH)=16.744 E(NCS )=0.000 E(NOE )=106.738 | | 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 698985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2122.094 E(kin)=8505.458 temperature=483.222 | | Etotal =-10627.551 grad(E)=34.466 E(BOND)=2636.145 E(ANGL)=2297.723 | | E(DIHE)=2842.842 E(IMPR)=265.382 E(VDW )=419.030 E(ELEC)=-19214.067 | | E(HARM)=0.000 E(CDIH)=24.112 E(NCS )=0.000 E(NOE )=101.282 | | 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)=-1900.362 E(kin)=8434.551 temperature=479.194 | | Etotal =-10334.912 grad(E)=34.878 E(BOND)=2711.877 E(ANGL)=2326.372 | | E(DIHE)=2880.960 E(IMPR)=292.452 E(VDW )=302.420 E(ELEC)=-18980.711 | | E(HARM)=0.000 E(CDIH)=21.166 E(NCS )=0.000 E(NOE )=110.552 | | 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)=167.321 E(kin)=69.178 temperature=3.930 | | Etotal =150.839 grad(E)=0.283 E(BOND)=63.634 E(ANGL)=50.220 | | E(DIHE)=14.910 E(IMPR)=21.499 E(VDW )=64.289 E(ELEC)=108.137 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=5.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2297.121 E(kin)=8363.085 temperature=475.134 | | Etotal =-10660.206 grad(E)=34.436 E(BOND)=2660.530 E(ANGL)=2275.213 | | E(DIHE)=2900.670 E(IMPR)=282.692 E(VDW )=406.432 E(ELEC)=-19292.084 | | E(HARM)=0.000 E(CDIH)=21.757 E(NCS )=0.000 E(NOE )=84.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2272.419 E(kin)=8379.254 temperature=476.052 | | Etotal =-10651.673 grad(E)=34.432 E(BOND)=2677.238 E(ANGL)=2274.968 | | E(DIHE)=2875.281 E(IMPR)=273.731 E(VDW )=367.575 E(ELEC)=-19241.229 | | E(HARM)=0.000 E(CDIH)=19.830 E(NCS )=0.000 E(NOE )=100.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.912 E(kin)=56.858 temperature=3.230 | | Etotal =58.796 grad(E)=0.240 E(BOND)=56.715 E(ANGL)=26.851 | | E(DIHE)=11.468 E(IMPR)=13.376 E(VDW )=29.335 E(ELEC)=41.613 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=7.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2086.391 E(kin)=8406.902 temperature=477.623 | | Etotal =-10493.293 grad(E)=34.655 E(BOND)=2694.557 E(ANGL)=2300.670 | | E(DIHE)=2878.121 E(IMPR)=283.091 E(VDW )=334.997 E(ELEC)=-19110.970 | | E(HARM)=0.000 E(CDIH)=20.498 E(NCS )=0.000 E(NOE )=105.742 | | 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 100 steps ----------------------- | E(kin)+E(total)=223.385 E(kin)=69.092 temperature=3.925 | | Etotal =195.420 grad(E)=0.344 E(BOND)=62.713 E(ANGL)=47.771 | | E(DIHE)=13.600 E(IMPR)=20.204 E(VDW )=59.650 E(ELEC)=153.883 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=8.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2420.243 E(kin)=8318.235 temperature=472.586 | | Etotal =-10738.478 grad(E)=34.239 E(BOND)=2687.187 E(ANGL)=2298.781 | | E(DIHE)=2884.853 E(IMPR)=259.128 E(VDW )=471.948 E(ELEC)=-19476.781 | | E(HARM)=0.000 E(CDIH)=30.969 E(NCS )=0.000 E(NOE )=105.437 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2335.428 E(kin)=8374.121 temperature=475.761 | | Etotal =-10709.549 grad(E)=34.344 E(BOND)=2660.513 E(ANGL)=2280.994 | | E(DIHE)=2885.058 E(IMPR)=277.835 E(VDW )=445.055 E(ELEC)=-19380.685 | | E(HARM)=0.000 E(CDIH)=22.458 E(NCS )=0.000 E(NOE )=99.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.549 E(kin)=46.353 temperature=2.633 | | Etotal =63.721 grad(E)=0.204 E(BOND)=60.732 E(ANGL)=36.979 | | E(DIHE)=8.929 E(IMPR)=15.200 E(VDW )=23.661 E(ELEC)=48.127 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=11.486 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2169.403 E(kin)=8395.975 temperature=477.002 | | Etotal =-10565.378 grad(E)=34.551 E(BOND)=2683.209 E(ANGL)=2294.111 | | E(DIHE)=2880.433 E(IMPR)=281.339 E(VDW )=371.683 E(ELEC)=-19200.875 | | E(HARM)=0.000 E(CDIH)=21.152 E(NCS )=0.000 E(NOE )=103.569 | | 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)=218.231 E(kin)=64.323 temperature=3.654 | | Etotal =192.887 grad(E)=0.338 E(BOND)=64.101 E(ANGL)=45.423 | | E(DIHE)=12.672 E(IMPR)=18.849 E(VDW )=72.460 E(ELEC)=180.899 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=10.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2301.449 E(kin)=8424.676 temperature=478.633 | | Etotal =-10726.126 grad(E)=34.083 E(BOND)=2664.697 E(ANGL)=2236.857 | | E(DIHE)=2917.985 E(IMPR)=262.338 E(VDW )=464.321 E(ELEC)=-19386.384 | | E(HARM)=0.000 E(CDIH)=22.615 E(NCS )=0.000 E(NOE )=91.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2397.867 E(kin)=8348.494 temperature=474.305 | | Etotal =-10746.361 grad(E)=34.266 E(BOND)=2655.031 E(ANGL)=2292.806 | | E(DIHE)=2904.605 E(IMPR)=260.460 E(VDW )=439.187 E(ELEC)=-19426.028 | | E(HARM)=0.000 E(CDIH)=18.501 E(NCS )=0.000 E(NOE )=109.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.574 E(kin)=55.773 temperature=3.169 | | Etotal =75.623 grad(E)=0.197 E(BOND)=45.640 E(ANGL)=33.251 | | E(DIHE)=6.844 E(IMPR)=9.563 E(VDW )=31.215 E(ELEC)=51.961 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=9.392 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2226.519 E(kin)=8384.105 temperature=476.328 | | Etotal =-10610.624 grad(E)=34.480 E(BOND)=2676.165 E(ANGL)=2293.785 | | E(DIHE)=2886.476 E(IMPR)=276.119 E(VDW )=388.559 E(ELEC)=-19257.163 | | E(HARM)=0.000 E(CDIH)=20.489 E(NCS )=0.000 E(NOE )=104.946 | | 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 200 steps ----------------------- | E(kin)+E(total)=214.698 E(kin)=65.601 temperature=3.727 | | Etotal =188.349 grad(E)=0.332 E(BOND)=61.248 E(ANGL)=42.710 | | E(DIHE)=15.547 E(IMPR)=19.263 E(VDW )=70.963 E(ELEC)=186.342 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=10.155 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.03597 -0.00579 -0.00362 ang. mom. [amu A/ps] : 99714.45424 331673.15158-153159.04045 kin. ener. [Kcal/mol] : 0.47289 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2689.215 E(kin)=7914.174 temperature=449.630 | | Etotal =-10603.389 grad(E)=33.747 E(BOND)=2621.881 E(ANGL)=2297.475 | | E(DIHE)=2917.985 E(IMPR)=367.273 E(VDW )=464.321 E(ELEC)=-19386.384 | | E(HARM)=0.000 E(CDIH)=22.615 E(NCS )=0.000 E(NOE )=91.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3175.017 E(kin)=7957.189 temperature=452.073 | | Etotal =-11132.206 grad(E)=33.319 E(BOND)=2518.395 E(ANGL)=2147.628 | | E(DIHE)=2891.417 E(IMPR)=296.875 E(VDW )=400.054 E(ELEC)=-19506.640 | | E(HARM)=0.000 E(CDIH)=20.689 E(NCS )=0.000 E(NOE )=99.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2964.579 E(kin)=7981.482 temperature=453.453 | | Etotal =-10946.061 grad(E)=33.297 E(BOND)=2573.637 E(ANGL)=2149.984 | | E(DIHE)=2896.659 E(IMPR)=320.953 E(VDW )=459.977 E(ELEC)=-19462.886 | | E(HARM)=0.000 E(CDIH)=17.511 E(NCS )=0.000 E(NOE )=98.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.168 E(kin)=58.519 temperature=3.325 | | Etotal =163.554 grad(E)=0.409 E(BOND)=46.218 E(ANGL)=64.153 | | E(DIHE)=8.791 E(IMPR)=15.317 E(VDW )=48.394 E(ELEC)=36.525 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=8.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3200.813 E(kin)=7898.327 temperature=448.729 | | Etotal =-11099.140 grad(E)=33.565 E(BOND)=2623.322 E(ANGL)=2088.689 | | E(DIHE)=2878.493 E(IMPR)=299.232 E(VDW )=306.828 E(ELEC)=-19415.829 | | E(HARM)=0.000 E(CDIH)=18.821 E(NCS )=0.000 E(NOE )=101.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3214.994 E(kin)=7923.864 temperature=450.180 | | Etotal =-11138.858 grad(E)=33.041 E(BOND)=2538.943 E(ANGL)=2098.618 | | E(DIHE)=2875.558 E(IMPR)=308.069 E(VDW )=365.392 E(ELEC)=-19445.547 | | E(HARM)=0.000 E(CDIH)=17.667 E(NCS )=0.000 E(NOE )=102.441 | | 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)=21.477 E(kin)=42.909 temperature=2.438 | | Etotal =46.327 grad(E)=0.281 E(BOND)=42.089 E(ANGL)=35.694 | | E(DIHE)=5.289 E(IMPR)=9.462 E(VDW )=27.050 E(ELEC)=31.565 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=11.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3089.786 E(kin)=7952.673 temperature=451.817 | | Etotal =-11042.459 grad(E)=33.169 E(BOND)=2556.290 E(ANGL)=2124.301 | | E(DIHE)=2886.108 E(IMPR)=314.511 E(VDW )=412.684 E(ELEC)=-19454.217 | | E(HARM)=0.000 E(CDIH)=17.589 E(NCS )=0.000 E(NOE )=100.272 | | 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 100 steps ----------------------- | E(kin)+E(total)=172.376 E(kin)=58.846 temperature=3.343 | | Etotal =154.080 grad(E)=0.374 E(BOND)=47.484 E(ANGL)=57.917 | | E(DIHE)=12.804 E(IMPR)=14.268 E(VDW )=61.428 E(ELEC)=35.219 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=10.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3300.084 E(kin)=7960.636 temperature=452.269 | | Etotal =-11260.720 grad(E)=33.024 E(BOND)=2518.238 E(ANGL)=2099.471 | | E(DIHE)=2859.613 E(IMPR)=280.306 E(VDW )=364.216 E(ELEC)=-19510.414 | | E(HARM)=0.000 E(CDIH)=21.463 E(NCS )=0.000 E(NOE )=106.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3244.418 E(kin)=7933.227 temperature=450.712 | | Etotal =-11177.645 grad(E)=32.976 E(BOND)=2537.437 E(ANGL)=2092.462 | | E(DIHE)=2878.817 E(IMPR)=286.915 E(VDW )=338.879 E(ELEC)=-19435.654 | | E(HARM)=0.000 E(CDIH)=20.195 E(NCS )=0.000 E(NOE )=103.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.844 E(kin)=47.933 temperature=2.723 | | Etotal =58.635 grad(E)=0.292 E(BOND)=48.364 E(ANGL)=27.378 | | E(DIHE)=11.188 E(IMPR)=7.733 E(VDW )=20.059 E(ELEC)=49.164 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=7.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3141.330 E(kin)=7946.191 temperature=451.449 | | Etotal =-11087.521 grad(E)=33.105 E(BOND)=2550.006 E(ANGL)=2113.688 | | E(DIHE)=2883.678 E(IMPR)=305.312 E(VDW )=388.083 E(ELEC)=-19448.029 | | E(HARM)=0.000 E(CDIH)=18.458 E(NCS )=0.000 E(NOE )=101.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.373 E(kin)=56.200 temperature=3.193 | | Etotal =145.032 grad(E)=0.360 E(BOND)=48.599 E(ANGL)=52.071 | | E(DIHE)=12.761 E(IMPR)=18.025 E(VDW )=62.130 E(ELEC)=41.342 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=9.660 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3295.371 E(kin)=7914.363 temperature=449.640 | | Etotal =-11209.734 grad(E)=33.080 E(BOND)=2486.923 E(ANGL)=2125.024 | | E(DIHE)=2876.273 E(IMPR)=283.732 E(VDW )=365.925 E(ELEC)=-19463.159 | | E(HARM)=0.000 E(CDIH)=18.661 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3299.753 E(kin)=7919.484 temperature=449.931 | | Etotal =-11219.236 grad(E)=32.930 E(BOND)=2536.064 E(ANGL)=2094.313 | | E(DIHE)=2884.992 E(IMPR)=295.560 E(VDW )=382.755 E(ELEC)=-19537.335 | | E(HARM)=0.000 E(CDIH)=18.002 E(NCS )=0.000 E(NOE )=106.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.429 E(kin)=33.616 temperature=1.910 | | Etotal =36.901 grad(E)=0.241 E(BOND)=32.769 E(ANGL)=26.417 | | E(DIHE)=11.462 E(IMPR)=11.522 E(VDW )=25.785 E(ELEC)=27.881 | | E(HARM)=0.000 E(CDIH)=4.310 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3180.936 E(kin)=7939.514 temperature=451.069 | | Etotal =-11120.450 grad(E)=33.061 E(BOND)=2546.520 E(ANGL)=2108.844 | | E(DIHE)=2884.006 E(IMPR)=302.874 E(VDW )=386.751 E(ELEC)=-19470.355 | | E(HARM)=0.000 E(CDIH)=18.344 E(NCS )=0.000 E(NOE )=102.565 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.322 E(kin)=52.774 temperature=2.998 | | Etotal =139.173 grad(E)=0.343 E(BOND)=45.566 E(ANGL)=47.733 | | E(DIHE)=12.462 E(IMPR)=17.166 E(VDW )=55.378 E(ELEC)=54.513 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=9.207 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.01390 0.06136 0.01374 ang. mom. [amu A/ps] : 42114.40013 208122.15833 110605.01579 kin. ener. [Kcal/mol] : 1.46325 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3599.139 E(kin)=7481.617 temperature=425.055 | | Etotal =-11080.756 grad(E)=32.776 E(BOND)=2443.981 E(ANGL)=2183.452 | | E(DIHE)=2876.273 E(IMPR)=397.225 E(VDW )=365.925 E(ELEC)=-19463.159 | | E(HARM)=0.000 E(CDIH)=18.661 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 | ------------------------------------------------------------------------------- NBONDS: found 706235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4037.141 E(kin)=7506.582 temperature=426.473 | | Etotal =-11543.723 grad(E)=32.332 E(BOND)=2481.874 E(ANGL)=1991.779 | | E(DIHE)=2883.431 E(IMPR)=317.694 E(VDW )=338.862 E(ELEC)=-19669.973 | | E(HARM)=0.000 E(CDIH)=15.084 E(NCS )=0.000 E(NOE )=97.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3878.100 E(kin)=7535.183 temperature=428.098 | | Etotal =-11413.283 grad(E)=32.382 E(BOND)=2456.454 E(ANGL)=2055.326 | | E(DIHE)=2891.224 E(IMPR)=334.995 E(VDW )=333.169 E(ELEC)=-19598.696 | | E(HARM)=0.000 E(CDIH)=17.295 E(NCS )=0.000 E(NOE )=96.949 | | 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)=133.353 E(kin)=45.355 temperature=2.577 | | Etotal =111.338 grad(E)=0.176 E(BOND)=36.274 E(ANGL)=38.857 | | E(DIHE)=6.660 E(IMPR)=17.751 E(VDW )=29.618 E(ELEC)=75.417 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=4.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4102.555 E(kin)=7577.394 temperature=430.496 | | Etotal =-11679.949 grad(E)=32.164 E(BOND)=2416.355 E(ANGL)=2022.319 | | E(DIHE)=2882.148 E(IMPR)=324.414 E(VDW )=473.858 E(ELEC)=-19913.630 | | E(HARM)=0.000 E(CDIH)=16.456 E(NCS )=0.000 E(NOE )=98.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4051.306 E(kin)=7490.353 temperature=425.551 | | Etotal =-11541.659 grad(E)=32.237 E(BOND)=2444.085 E(ANGL)=2025.432 | | E(DIHE)=2888.250 E(IMPR)=310.906 E(VDW )=422.148 E(ELEC)=-19756.845 | | E(HARM)=0.000 E(CDIH)=19.046 E(NCS )=0.000 E(NOE )=105.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.416 E(kin)=40.608 temperature=2.307 | | Etotal =53.735 grad(E)=0.113 E(BOND)=31.149 E(ANGL)=34.293 | | E(DIHE)=7.537 E(IMPR)=12.800 E(VDW )=41.178 E(ELEC)=76.809 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=12.068 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3964.703 E(kin)=7512.768 temperature=426.824 | | Etotal =-11477.471 grad(E)=32.310 E(BOND)=2450.270 E(ANGL)=2040.379 | | E(DIHE)=2889.737 E(IMPR)=322.951 E(VDW )=377.659 E(ELEC)=-19677.771 | | E(HARM)=0.000 E(CDIH)=18.171 E(NCS )=0.000 E(NOE )=101.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.942 E(kin)=48.533 temperature=2.757 | | Etotal =108.452 grad(E)=0.165 E(BOND)=34.370 E(ANGL)=39.577 | | E(DIHE)=7.266 E(IMPR)=19.610 E(VDW )=57.147 E(ELEC)=109.757 | | E(HARM)=0.000 E(CDIH)=3.950 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 707581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4306.693 E(kin)=7460.719 temperature=423.867 | | Etotal =-11767.412 grad(E)=31.917 E(BOND)=2377.576 E(ANGL)=2030.767 | | E(DIHE)=2887.649 E(IMPR)=322.063 E(VDW )=594.845 E(ELEC)=-20088.466 | | E(HARM)=0.000 E(CDIH)=20.525 E(NCS )=0.000 E(NOE )=87.629 | | 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)=-4238.576 E(kin)=7502.256 temperature=426.227 | | Etotal =-11740.832 grad(E)=32.026 E(BOND)=2417.928 E(ANGL)=2019.099 | | E(DIHE)=2876.906 E(IMPR)=312.541 E(VDW )=546.786 E(ELEC)=-20033.194 | | E(HARM)=0.000 E(CDIH)=19.715 E(NCS )=0.000 E(NOE )=99.386 | | 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)=47.418 E(kin)=43.525 temperature=2.473 | | Etotal =50.801 grad(E)=0.218 E(BOND)=30.793 E(ANGL)=31.568 | | E(DIHE)=8.534 E(IMPR)=11.426 E(VDW )=40.441 E(ELEC)=63.907 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=8.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4055.994 E(kin)=7509.264 temperature=426.625 | | Etotal =-11565.258 grad(E)=32.215 E(BOND)=2439.489 E(ANGL)=2033.286 | | E(DIHE)=2885.460 E(IMPR)=319.481 E(VDW )=434.034 E(ELEC)=-19796.245 | | E(HARM)=0.000 E(CDIH)=18.685 E(NCS )=0.000 E(NOE )=100.552 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.335 E(kin)=47.184 temperature=2.681 | | Etotal =155.289 grad(E)=0.228 E(BOND)=36.552 E(ANGL)=38.432 | | E(DIHE)=9.801 E(IMPR)=17.999 E(VDW )=95.282 E(ELEC)=193.558 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=9.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4272.864 E(kin)=7500.106 temperature=426.105 | | Etotal =-11772.970 grad(E)=31.848 E(BOND)=2406.328 E(ANGL)=1981.523 | | E(DIHE)=2911.326 E(IMPR)=333.469 E(VDW )=536.782 E(ELEC)=-20061.177 | | E(HARM)=0.000 E(CDIH)=20.194 E(NCS )=0.000 E(NOE )=98.585 | | 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)=-4282.241 E(kin)=7478.627 temperature=424.885 | | Etotal =-11760.867 grad(E)=31.920 E(BOND)=2414.435 E(ANGL)=2003.370 | | E(DIHE)=2902.600 E(IMPR)=312.486 E(VDW )=530.959 E(ELEC)=-20038.511 | | E(HARM)=0.000 E(CDIH)=18.693 E(NCS )=0.000 E(NOE )=95.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.298 E(kin)=40.127 temperature=2.280 | | Etotal =46.169 grad(E)=0.307 E(BOND)=33.625 E(ANGL)=47.142 | | E(DIHE)=9.684 E(IMPR)=13.425 E(VDW )=38.264 E(ELEC)=33.213 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=8.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4112.556 E(kin)=7501.605 temperature=426.190 | | Etotal =-11614.160 grad(E)=32.141 E(BOND)=2433.226 E(ANGL)=2025.807 | | E(DIHE)=2889.745 E(IMPR)=317.732 E(VDW )=458.266 E(ELEC)=-19856.811 | | E(HARM)=0.000 E(CDIH)=18.687 E(NCS )=0.000 E(NOE )=99.189 | | 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 200 steps ----------------------- | E(kin)+E(total)=176.746 E(kin)=47.416 temperature=2.694 | | Etotal =160.603 grad(E)=0.281 E(BOND)=37.448 E(ANGL)=42.792 | | E(DIHE)=12.271 E(IMPR)=17.239 E(VDW )=94.533 E(ELEC)=198.442 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=9.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.03556 -0.04970 -0.02916 ang. mom. [amu A/ps] :-224604.59205 -47865.98614 235827.90193 kin. ener. [Kcal/mol] : 1.61758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4557.444 E(kin)=7069.146 temperature=401.621 | | Etotal =-11626.591 grad(E)=31.632 E(BOND)=2365.253 E(ANGL)=2035.590 | | E(DIHE)=2911.326 E(IMPR)=466.856 E(VDW )=536.782 E(ELEC)=-20061.177 | | E(HARM)=0.000 E(CDIH)=20.194 E(NCS )=0.000 E(NOE )=98.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5098.628 E(kin)=7038.118 temperature=399.858 | | Etotal =-12136.746 grad(E)=31.273 E(BOND)=2291.261 E(ANGL)=1930.103 | | E(DIHE)=2899.933 E(IMPR)=330.517 E(VDW )=380.980 E(ELEC)=-20090.291 | | E(HARM)=0.000 E(CDIH)=17.915 E(NCS )=0.000 E(NOE )=102.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4896.457 E(kin)=7107.053 temperature=403.774 | | Etotal =-12003.510 grad(E)=31.239 E(BOND)=2334.094 E(ANGL)=1949.264 | | E(DIHE)=2902.010 E(IMPR)=367.100 E(VDW )=429.657 E(ELEC)=-20104.387 | | E(HARM)=0.000 E(CDIH)=19.663 E(NCS )=0.000 E(NOE )=99.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.723 E(kin)=59.112 temperature=3.358 | | Etotal =166.220 grad(E)=0.347 E(BOND)=45.893 E(ANGL)=53.305 | | E(DIHE)=11.519 E(IMPR)=29.447 E(VDW )=59.230 E(ELEC)=40.034 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=4.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5219.636 E(kin)=7034.554 temperature=399.655 | | Etotal =-12254.190 grad(E)=31.158 E(BOND)=2317.637 E(ANGL)=1956.963 | | E(DIHE)=2883.502 E(IMPR)=328.405 E(VDW )=517.241 E(ELEC)=-20390.374 | | E(HARM)=0.000 E(CDIH)=23.650 E(NCS )=0.000 E(NOE )=108.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5139.584 E(kin)=7054.667 temperature=400.798 | | Etotal =-12194.251 grad(E)=31.065 E(BOND)=2317.890 E(ANGL)=1916.792 | | E(DIHE)=2881.586 E(IMPR)=331.925 E(VDW )=457.896 E(ELEC)=-20217.825 | | E(HARM)=0.000 E(CDIH)=21.138 E(NCS )=0.000 E(NOE )=96.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.407 E(kin)=43.818 temperature=2.489 | | Etotal =65.272 grad(E)=0.207 E(BOND)=39.568 E(ANGL)=28.822 | | E(DIHE)=9.300 E(IMPR)=19.421 E(VDW )=37.265 E(ELEC)=102.517 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5018.021 E(kin)=7080.860 temperature=402.286 | | Etotal =-12098.881 grad(E)=31.152 E(BOND)=2325.992 E(ANGL)=1933.028 | | E(DIHE)=2891.798 E(IMPR)=349.512 E(VDW )=443.776 E(ELEC)=-20161.106 | | E(HARM)=0.000 E(CDIH)=20.400 E(NCS )=0.000 E(NOE )=97.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.811 E(kin)=58.251 temperature=3.309 | | Etotal =158.241 grad(E)=0.299 E(BOND)=43.607 E(ANGL)=45.822 | | E(DIHE)=14.625 E(IMPR)=30.520 E(VDW )=51.457 E(ELEC)=96.298 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=5.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5263.143 E(kin)=7085.159 temperature=402.531 | | Etotal =-12348.302 grad(E)=30.970 E(BOND)=2302.007 E(ANGL)=1879.955 | | E(DIHE)=2873.393 E(IMPR)=326.133 E(VDW )=581.139 E(ELEC)=-20436.185 | | E(HARM)=0.000 E(CDIH)=15.944 E(NCS )=0.000 E(NOE )=109.310 | | 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)=-5253.670 E(kin)=7048.292 temperature=400.436 | | Etotal =-12301.963 grad(E)=30.974 E(BOND)=2308.021 E(ANGL)=1903.493 | | E(DIHE)=2876.622 E(IMPR)=327.737 E(VDW )=554.288 E(ELEC)=-20395.805 | | E(HARM)=0.000 E(CDIH)=18.075 E(NCS )=0.000 E(NOE )=105.607 | | 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)=22.583 E(kin)=49.921 temperature=2.836 | | Etotal =51.800 grad(E)=0.297 E(BOND)=34.428 E(ANGL)=29.134 | | E(DIHE)=6.124 E(IMPR)=6.347 E(VDW )=31.828 E(ELEC)=23.229 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=11.590 | | 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)=-5096.571 E(kin)=7070.004 temperature=401.670 | | Etotal =-12166.575 grad(E)=31.093 E(BOND)=2320.001 E(ANGL)=1923.183 | | E(DIHE)=2886.739 E(IMPR)=342.254 E(VDW )=480.613 E(ELEC)=-20239.339 | | E(HARM)=0.000 E(CDIH)=19.625 E(NCS )=0.000 E(NOE )=100.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.868 E(kin)=57.694 temperature=3.278 | | Etotal =163.563 grad(E)=0.310 E(BOND)=41.648 E(ANGL)=43.319 | | E(DIHE)=14.362 E(IMPR)=27.199 E(VDW )=69.403 E(ELEC)=136.392 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=8.729 | | 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 713563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5354.997 E(kin)=7059.126 temperature=401.052 | | Etotal =-12414.123 grad(E)=30.837 E(BOND)=2234.903 E(ANGL)=1899.967 | | E(DIHE)=2868.052 E(IMPR)=331.073 E(VDW )=499.931 E(ELEC)=-20358.107 | | E(HARM)=0.000 E(CDIH)=22.046 E(NCS )=0.000 E(NOE )=88.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5326.249 E(kin)=7050.882 temperature=400.583 | | Etotal =-12377.131 grad(E)=30.883 E(BOND)=2310.252 E(ANGL)=1853.207 | | E(DIHE)=2883.822 E(IMPR)=323.992 E(VDW )=556.028 E(ELEC)=-20420.749 | | E(HARM)=0.000 E(CDIH)=18.842 E(NCS )=0.000 E(NOE )=97.474 | | 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)=30.281 E(kin)=31.004 temperature=1.761 | | Etotal =40.567 grad(E)=0.200 E(BOND)=30.839 E(ANGL)=31.561 | | E(DIHE)=9.679 E(IMPR)=12.110 E(VDW )=40.876 E(ELEC)=28.286 | | E(HARM)=0.000 E(CDIH)=3.145 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 200 steps ----------------------------- | E(kin)+E(total)=-5153.990 E(kin)=7065.224 temperature=401.398 | | Etotal =-12219.214 grad(E)=31.040 E(BOND)=2317.564 E(ANGL)=1905.689 | | E(DIHE)=2886.010 E(IMPR)=337.688 E(VDW )=499.467 E(ELEC)=-20284.692 | | E(HARM)=0.000 E(CDIH)=19.429 E(NCS )=0.000 E(NOE )=99.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.817 E(kin)=52.965 temperature=3.009 | | Etotal =169.672 grad(E)=0.300 E(BOND)=39.452 E(ANGL)=50.740 | | E(DIHE)=13.406 E(IMPR)=25.574 E(VDW )=71.391 E(ELEC)=142.558 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=8.496 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.02480 0.01035 0.00229 ang. mom. [amu A/ps] : -21888.20365 150399.27433 169846.76915 kin. ener. [Kcal/mol] : 0.25660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5628.380 E(kin)=6635.941 temperature=377.009 | | Etotal =-12264.321 grad(E)=30.706 E(BOND)=2199.477 E(ANGL)=1952.766 | | E(DIHE)=2868.052 E(IMPR)=463.503 E(VDW )=499.931 E(ELEC)=-20358.107 | | E(HARM)=0.000 E(CDIH)=22.046 E(NCS )=0.000 E(NOE )=88.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6039.224 E(kin)=6628.102 temperature=376.564 | | Etotal =-12667.326 grad(E)=30.337 E(BOND)=2254.027 E(ANGL)=1780.018 | | E(DIHE)=2880.840 E(IMPR)=316.511 E(VDW )=517.382 E(ELEC)=-20518.965 | | E(HARM)=0.000 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=89.527 | | 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)=-5924.651 E(kin)=6651.192 temperature=377.875 | | Etotal =-12575.842 grad(E)=30.464 E(BOND)=2248.809 E(ANGL)=1817.650 | | E(DIHE)=2880.782 E(IMPR)=339.567 E(VDW )=506.401 E(ELEC)=-20476.547 | | E(HARM)=0.000 E(CDIH)=16.608 E(NCS )=0.000 E(NOE )=90.888 | | 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)=137.546 E(kin)=52.292 temperature=2.971 | | Etotal =106.639 grad(E)=0.246 E(BOND)=36.135 E(ANGL)=35.755 | | E(DIHE)=6.985 E(IMPR)=32.754 E(VDW )=20.569 E(ELEC)=56.041 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=7.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6247.996 E(kin)=6551.932 temperature=372.236 | | Etotal =-12799.928 grad(E)=30.352 E(BOND)=2240.679 E(ANGL)=1802.837 | | E(DIHE)=2882.521 E(IMPR)=335.886 E(VDW )=607.011 E(ELEC)=-20792.769 | | E(HARM)=0.000 E(CDIH)=19.039 E(NCS )=0.000 E(NOE )=104.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6160.538 E(kin)=6625.003 temperature=376.388 | | Etotal =-12785.540 grad(E)=30.199 E(BOND)=2220.299 E(ANGL)=1793.780 | | E(DIHE)=2878.510 E(IMPR)=336.721 E(VDW )=624.722 E(ELEC)=-20749.875 | | E(HARM)=0.000 E(CDIH)=15.173 E(NCS )=0.000 E(NOE )=95.130 | | 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)=72.448 E(kin)=36.418 temperature=2.069 | | Etotal =73.718 grad(E)=0.236 E(BOND)=28.105 E(ANGL)=28.370 | | E(DIHE)=12.961 E(IMPR)=13.882 E(VDW )=38.056 E(ELEC)=84.196 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=8.261 | | 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)=-6042.594 E(kin)=6638.097 temperature=377.132 | | Etotal =-12680.691 grad(E)=30.332 E(BOND)=2234.554 E(ANGL)=1805.715 | | E(DIHE)=2879.646 E(IMPR)=338.144 E(VDW )=565.562 E(ELEC)=-20613.211 | | E(HARM)=0.000 E(CDIH)=15.891 E(NCS )=0.000 E(NOE )=93.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.228 E(kin)=46.924 temperature=2.666 | | Etotal =139.271 grad(E)=0.275 E(BOND)=35.370 E(ANGL)=34.410 | | E(DIHE)=10.473 E(IMPR)=25.195 E(VDW )=66.601 E(ELEC)=154.246 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=8.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6212.541 E(kin)=6643.768 temperature=377.454 | | Etotal =-12856.309 grad(E)=30.182 E(BOND)=2225.804 E(ANGL)=1755.633 | | E(DIHE)=2899.508 E(IMPR)=341.369 E(VDW )=569.636 E(ELEC)=-20761.146 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=101.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6210.069 E(kin)=6598.717 temperature=374.894 | | Etotal =-12808.786 grad(E)=30.153 E(BOND)=2220.824 E(ANGL)=1782.472 | | E(DIHE)=2892.845 E(IMPR)=339.737 E(VDW )=587.163 E(ELEC)=-20749.186 | | E(HARM)=0.000 E(CDIH)=14.555 E(NCS )=0.000 E(NOE )=102.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.891 E(kin)=38.745 temperature=2.201 | | Etotal =42.952 grad(E)=0.216 E(BOND)=30.082 E(ANGL)=22.049 | | E(DIHE)=6.772 E(IMPR)=8.174 E(VDW )=23.894 E(ELEC)=28.637 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=6.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6098.419 E(kin)=6624.970 temperature=376.386 | | Etotal =-12723.389 grad(E)=30.272 E(BOND)=2229.977 E(ANGL)=1797.967 | | E(DIHE)=2884.046 E(IMPR)=338.675 E(VDW )=572.762 E(ELEC)=-20658.536 | | E(HARM)=0.000 E(CDIH)=15.446 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.172 E(kin)=48.093 temperature=2.732 | | Etotal =131.119 grad(E)=0.270 E(BOND)=34.315 E(ANGL)=32.734 | | E(DIHE)=11.275 E(IMPR)=21.119 E(VDW )=57.018 E(ELEC)=142.279 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=8.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 720752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6343.075 E(kin)=6573.193 temperature=373.444 | | Etotal =-12916.269 grad(E)=30.069 E(BOND)=2257.052 E(ANGL)=1746.996 | | E(DIHE)=2911.155 E(IMPR)=330.676 E(VDW )=710.313 E(ELEC)=-20984.993 | | E(HARM)=0.000 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=94.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6265.234 E(kin)=6614.243 temperature=375.776 | | Etotal =-12879.477 grad(E)=30.124 E(BOND)=2220.613 E(ANGL)=1775.509 | | E(DIHE)=2906.437 E(IMPR)=328.129 E(VDW )=633.688 E(ELEC)=-20853.969 | | E(HARM)=0.000 E(CDIH)=15.861 E(NCS )=0.000 E(NOE )=94.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.141 E(kin)=43.853 temperature=2.491 | | Etotal =57.719 grad(E)=0.209 E(BOND)=31.904 E(ANGL)=23.750 | | E(DIHE)=7.130 E(IMPR)=11.835 E(VDW )=53.413 E(ELEC)=88.717 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=4.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6140.123 E(kin)=6622.289 temperature=376.233 | | Etotal =-12762.411 grad(E)=30.235 E(BOND)=2227.636 E(ANGL)=1792.353 | | E(DIHE)=2889.644 E(IMPR)=336.039 E(VDW )=587.993 E(ELEC)=-20707.395 | | E(HARM)=0.000 E(CDIH)=15.549 E(NCS )=0.000 E(NOE )=95.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.936 E(kin)=47.297 temperature=2.687 | | Etotal =135.259 grad(E)=0.264 E(BOND)=33.971 E(ANGL)=32.237 | | E(DIHE)=14.215 E(IMPR)=19.758 E(VDW )=62.029 E(ELEC)=155.921 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=7.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.00795 0.03602 0.05723 ang. mom. [amu A/ps] :-351361.47962 8373.77717 17152.14190 kin. ener. [Kcal/mol] : 1.63572 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6702.311 E(kin)=6072.575 temperature=345.002 | | Etotal =-12774.886 grad(E)=29.983 E(BOND)=2218.103 E(ANGL)=1795.056 | | E(DIHE)=2911.155 E(IMPR)=462.947 E(VDW )=710.313 E(ELEC)=-20984.993 | | E(HARM)=0.000 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=94.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7186.172 E(kin)=6221.643 temperature=353.471 | | Etotal =-13407.815 grad(E)=29.092 E(BOND)=2092.193 E(ANGL)=1659.789 | | E(DIHE)=2899.590 E(IMPR)=348.632 E(VDW )=554.491 E(ELEC)=-21083.673 | | E(HARM)=0.000 E(CDIH)=18.836 E(NCS )=0.000 E(NOE )=102.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6942.807 E(kin)=6222.945 temperature=353.545 | | Etotal =-13165.752 grad(E)=29.372 E(BOND)=2138.878 E(ANGL)=1703.562 | | E(DIHE)=2898.721 E(IMPR)=359.228 E(VDW )=665.038 E(ELEC)=-21042.062 | | E(HARM)=0.000 E(CDIH)=16.936 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 50 steps ----------------------- | E(kin)+E(total)=149.451 E(kin)=37.397 temperature=2.125 | | Etotal =150.775 grad(E)=0.244 E(BOND)=39.366 E(ANGL)=39.584 | | E(DIHE)=13.320 E(IMPR)=22.346 E(VDW )=41.908 E(ELEC)=60.277 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=5.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7368.185 E(kin)=6150.420 temperature=349.425 | | Etotal =-13518.605 grad(E)=28.989 E(BOND)=2085.047 E(ANGL)=1666.125 | | E(DIHE)=2866.500 E(IMPR)=317.364 E(VDW )=703.531 E(ELEC)=-21274.831 | | E(HARM)=0.000 E(CDIH)=15.163 E(NCS )=0.000 E(NOE )=102.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7311.080 E(kin)=6181.346 temperature=351.182 | | Etotal =-13492.426 grad(E)=28.934 E(BOND)=2089.882 E(ANGL)=1647.793 | | E(DIHE)=2886.292 E(IMPR)=335.585 E(VDW )=634.622 E(ELEC)=-21203.656 | | E(HARM)=0.000 E(CDIH)=13.160 E(NCS )=0.000 E(NOE )=103.897 | | 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 50 steps ----------------------- | E(kin)+E(total)=60.123 E(kin)=31.558 temperature=1.793 | | Etotal =56.836 grad(E)=0.141 E(BOND)=28.645 E(ANGL)=21.969 | | E(DIHE)=12.983 E(IMPR)=18.625 E(VDW )=44.965 E(ELEC)=73.813 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=8.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7126.943 E(kin)=6202.145 temperature=352.364 | | Etotal =-13329.089 grad(E)=29.153 E(BOND)=2114.380 E(ANGL)=1675.678 | | E(DIHE)=2892.506 E(IMPR)=347.407 E(VDW )=649.830 E(ELEC)=-21122.859 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=98.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.521 E(kin)=40.371 temperature=2.294 | | Etotal =199.150 grad(E)=0.296 E(BOND)=42.252 E(ANGL)=42.454 | | E(DIHE)=14.546 E(IMPR)=23.725 E(VDW )=46.047 E(ELEC)=105.209 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=8.854 | | 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 722148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7380.656 E(kin)=6109.874 temperature=347.121 | | Etotal =-13490.529 grad(E)=28.970 E(BOND)=2073.299 E(ANGL)=1687.069 | | E(DIHE)=2867.933 E(IMPR)=327.453 E(VDW )=675.368 E(ELEC)=-21230.962 | | E(HARM)=0.000 E(CDIH)=17.894 E(NCS )=0.000 E(NOE )=91.416 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7413.191 E(kin)=6160.961 temperature=350.024 | | Etotal =-13574.152 grad(E)=28.767 E(BOND)=2083.699 E(ANGL)=1663.259 | | E(DIHE)=2859.772 E(IMPR)=310.107 E(VDW )=689.839 E(ELEC)=-21297.932 | | E(HARM)=0.000 E(CDIH)=13.371 E(NCS )=0.000 E(NOE )=103.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.147 E(kin)=38.437 temperature=2.184 | | Etotal =48.213 grad(E)=0.193 E(BOND)=21.261 E(ANGL)=22.149 | | E(DIHE)=7.797 E(IMPR)=14.781 E(VDW )=29.156 E(ELEC)=32.264 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=6.963 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7222.359 E(kin)=6188.417 temperature=351.584 | | Etotal =-13410.777 grad(E)=29.025 E(BOND)=2104.153 E(ANGL)=1671.538 | | E(DIHE)=2881.595 E(IMPR)=334.973 E(VDW )=663.167 E(ELEC)=-21181.217 | | E(HARM)=0.000 E(CDIH)=14.489 E(NCS )=0.000 E(NOE )=100.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=223.274 E(kin)=44.226 temperature=2.513 | | Etotal =201.398 grad(E)=0.322 E(BOND)=39.371 E(ANGL)=37.408 | | E(DIHE)=19.986 E(IMPR)=27.518 E(VDW )=45.306 E(ELEC)=120.572 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=8.577 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7356.274 E(kin)=6144.171 temperature=349.070 | | Etotal =-13500.445 grad(E)=28.774 E(BOND)=2061.818 E(ANGL)=1689.637 | | E(DIHE)=2861.555 E(IMPR)=311.151 E(VDW )=675.079 E(ELEC)=-21195.528 | | E(HARM)=0.000 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=86.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7390.782 E(kin)=6158.210 temperature=349.868 | | Etotal =-13548.992 grad(E)=28.742 E(BOND)=2079.132 E(ANGL)=1660.491 | | E(DIHE)=2867.997 E(IMPR)=323.496 E(VDW )=678.570 E(ELEC)=-21275.435 | | E(HARM)=0.000 E(CDIH)=15.877 E(NCS )=0.000 E(NOE )=100.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.361 E(kin)=24.680 temperature=1.402 | | Etotal =30.576 grad(E)=0.150 E(BOND)=22.196 E(ANGL)=29.627 | | E(DIHE)=5.215 E(IMPR)=12.297 E(VDW )=9.651 E(ELEC)=25.694 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=8.880 | | 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)=-7264.465 E(kin)=6180.865 temperature=351.155 | | Etotal =-13445.330 grad(E)=28.954 E(BOND)=2097.897 E(ANGL)=1668.776 | | E(DIHE)=2878.195 E(IMPR)=332.104 E(VDW )=667.018 E(ELEC)=-21204.771 | | E(HARM)=0.000 E(CDIH)=14.836 E(NCS )=0.000 E(NOE )=100.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.840 E(kin)=42.312 temperature=2.404 | | Etotal =185.031 grad(E)=0.314 E(BOND)=37.458 E(ANGL)=35.942 | | E(DIHE)=18.468 E(IMPR)=25.108 E(VDW )=40.090 E(ELEC)=112.839 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=8.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.01784 -0.00389 0.00943 ang. mom. [amu A/ps] : 153.78925 88825.63101 86311.05048 kin. ener. [Kcal/mol] : 0.14899 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7682.917 E(kin)=5678.523 temperature=322.615 | | Etotal =-13361.440 grad(E)=28.817 E(BOND)=2027.468 E(ANGL)=1738.532 | | E(DIHE)=2861.555 E(IMPR)=435.611 E(VDW )=675.079 E(ELEC)=-21195.528 | | E(HARM)=0.000 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=86.627 | | 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 725802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8196.300 E(kin)=5742.801 temperature=326.267 | | Etotal =-13939.101 grad(E)=28.048 E(BOND)=1951.271 E(ANGL)=1578.174 | | E(DIHE)=2877.018 E(IMPR)=296.925 E(VDW )=749.897 E(ELEC)=-21503.203 | | E(HARM)=0.000 E(CDIH)=17.350 E(NCS )=0.000 E(NOE )=93.468 | | 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)=-7977.031 E(kin)=5784.802 temperature=328.653 | | Etotal =-13761.833 grad(E)=28.059 E(BOND)=1992.653 E(ANGL)=1593.979 | | E(DIHE)=2880.413 E(IMPR)=330.676 E(VDW )=706.237 E(ELEC)=-21381.972 | | E(HARM)=0.000 E(CDIH)=16.802 E(NCS )=0.000 E(NOE )=99.378 | | 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 50 steps ----------------------- | E(kin)+E(total)=166.435 E(kin)=42.989 temperature=2.442 | | Etotal =154.887 grad(E)=0.361 E(BOND)=32.855 E(ANGL)=50.453 | | E(DIHE)=9.324 E(IMPR)=23.230 E(VDW )=42.202 E(ELEC)=115.619 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=6.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8313.887 E(kin)=5740.538 temperature=326.138 | | Etotal =-14054.426 grad(E)=27.873 E(BOND)=1992.330 E(ANGL)=1569.313 | | E(DIHE)=2868.324 E(IMPR)=294.367 E(VDW )=772.506 E(ELEC)=-21674.141 | | E(HARM)=0.000 E(CDIH)=11.870 E(NCS )=0.000 E(NOE )=111.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8286.243 E(kin)=5734.877 temperature=325.817 | | Etotal =-14021.121 grad(E)=27.700 E(BOND)=1970.057 E(ANGL)=1571.546 | | E(DIHE)=2859.471 E(IMPR)=302.502 E(VDW )=753.751 E(ELEC)=-21602.271 | | E(HARM)=0.000 E(CDIH)=16.220 E(NCS )=0.000 E(NOE )=107.604 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.209 E(kin)=31.155 temperature=1.770 | | Etotal =32.349 grad(E)=0.195 E(BOND)=26.348 E(ANGL)=26.056 | | E(DIHE)=7.333 E(IMPR)=10.749 E(VDW )=17.099 E(ELEC)=42.605 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=8.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8131.637 E(kin)=5759.840 temperature=327.235 | | Etotal =-13891.477 grad(E)=27.880 E(BOND)=1981.355 E(ANGL)=1582.762 | | E(DIHE)=2869.942 E(IMPR)=316.589 E(VDW )=729.994 E(ELEC)=-21492.122 | | E(HARM)=0.000 E(CDIH)=16.511 E(NCS )=0.000 E(NOE )=103.491 | | 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 100 steps ----------------------- | E(kin)+E(total)=195.397 E(kin)=45.083 temperature=2.561 | | Etotal =171.247 grad(E)=0.341 E(BOND)=31.851 E(ANGL)=41.690 | | E(DIHE)=13.417 E(IMPR)=22.935 E(VDW )=40.014 E(ELEC)=140.444 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=8.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8446.681 E(kin)=5756.703 temperature=327.057 | | Etotal =-14203.384 grad(E)=27.375 E(BOND)=1908.445 E(ANGL)=1541.794 | | E(DIHE)=2859.503 E(IMPR)=307.871 E(VDW )=749.840 E(ELEC)=-21695.081 | | E(HARM)=0.000 E(CDIH)=14.825 E(NCS )=0.000 E(NOE )=109.418 | | 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)=-8382.081 E(kin)=5736.358 temperature=325.901 | | Etotal =-14118.439 grad(E)=27.594 E(BOND)=1955.849 E(ANGL)=1553.877 | | E(DIHE)=2867.105 E(IMPR)=312.020 E(VDW )=775.729 E(ELEC)=-21703.307 | | E(HARM)=0.000 E(CDIH)=13.180 E(NCS )=0.000 E(NOE )=107.108 | | 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)=54.367 E(kin)=41.177 temperature=2.339 | | Etotal =66.689 grad(E)=0.232 E(BOND)=33.850 E(ANGL)=40.903 | | E(DIHE)=5.825 E(IMPR)=15.126 E(VDW )=42.780 E(ELEC)=32.684 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=9.181 | | 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)=-8215.118 E(kin)=5752.013 temperature=326.790 | | Etotal =-13967.131 grad(E)=27.784 E(BOND)=1972.853 E(ANGL)=1573.134 | | E(DIHE)=2868.996 E(IMPR)=315.066 E(VDW )=745.239 E(ELEC)=-21562.517 | | E(HARM)=0.000 E(CDIH)=15.401 E(NCS )=0.000 E(NOE )=104.697 | | 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 150 steps ----------------------- | E(kin)+E(total)=200.940 E(kin)=45.196 temperature=2.568 | | Etotal =180.222 grad(E)=0.337 E(BOND)=34.682 E(ANGL)=43.609 | | E(DIHE)=11.537 E(IMPR)=20.775 E(VDW )=46.285 E(ELEC)=153.025 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=8.774 | | 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 728609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8530.414 E(kin)=5722.385 temperature=325.107 | | Etotal =-14252.799 grad(E)=27.178 E(BOND)=1901.950 E(ANGL)=1566.205 | | E(DIHE)=2871.072 E(IMPR)=310.026 E(VDW )=758.225 E(ELEC)=-21775.001 | | E(HARM)=0.000 E(CDIH)=13.168 E(NCS )=0.000 E(NOE )=101.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8489.649 E(kin)=5729.886 temperature=325.533 | | Etotal =-14219.535 grad(E)=27.425 E(BOND)=1953.127 E(ANGL)=1557.114 | | E(DIHE)=2867.497 E(IMPR)=310.108 E(VDW )=788.148 E(ELEC)=-21804.186 | | E(HARM)=0.000 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=94.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.058 E(kin)=27.591 temperature=1.568 | | Etotal =40.773 grad(E)=0.122 E(BOND)=29.309 E(ANGL)=26.765 | | E(DIHE)=6.224 E(IMPR)=12.267 E(VDW )=19.274 E(ELEC)=42.730 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=9.572 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8283.751 E(kin)=5746.481 temperature=326.476 | | Etotal =-14030.232 grad(E)=27.695 E(BOND)=1967.921 E(ANGL)=1569.129 | | E(DIHE)=2868.622 E(IMPR)=313.826 E(VDW )=755.966 E(ELEC)=-21622.934 | | E(HARM)=0.000 E(CDIH)=15.206 E(NCS )=0.000 E(NOE )=102.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=211.393 E(kin)=42.593 temperature=2.420 | | Etotal =191.626 grad(E)=0.336 E(BOND)=34.494 E(ANGL)=40.664 | | E(DIHE)=10.485 E(IMPR)=19.129 E(VDW )=45.219 E(ELEC)=170.205 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=10.098 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.01822 -0.02407 -0.00338 ang. mom. [amu A/ps] : 49985.77505 -91761.57976 34369.19370 kin. ener. [Kcal/mol] : 0.32556 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8851.118 E(kin)=5264.673 temperature=299.103 | | Etotal =-14115.791 grad(E)=27.279 E(BOND)=1869.710 E(ANGL)=1614.359 | | E(DIHE)=2871.072 E(IMPR)=431.120 E(VDW )=758.225 E(ELEC)=-21775.001 | | E(HARM)=0.000 E(CDIH)=13.168 E(NCS )=0.000 E(NOE )=101.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9330.307 E(kin)=5395.550 temperature=306.538 | | Etotal =-14725.857 grad(E)=26.274 E(BOND)=1822.986 E(ANGL)=1433.800 | | E(DIHE)=2886.258 E(IMPR)=278.186 E(VDW )=813.233 E(ELEC)=-22086.619 | | E(HARM)=0.000 E(CDIH)=25.135 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9124.280 E(kin)=5342.477 temperature=303.523 | | Etotal =-14466.757 grad(E)=26.700 E(BOND)=1888.250 E(ANGL)=1505.439 | | E(DIHE)=2877.761 E(IMPR)=321.250 E(VDW )=762.304 E(ELEC)=-21934.445 | | E(HARM)=0.000 E(CDIH)=17.899 E(NCS )=0.000 E(NOE )=94.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.476 E(kin)=48.390 temperature=2.749 | | Etotal =126.974 grad(E)=0.294 E(BOND)=39.227 E(ANGL)=30.895 | | E(DIHE)=10.271 E(IMPR)=33.735 E(VDW )=26.937 E(ELEC)=91.901 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=4.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9454.778 E(kin)=5259.076 temperature=298.785 | | Etotal =-14713.855 grad(E)=26.136 E(BOND)=1848.704 E(ANGL)=1490.882 | | E(DIHE)=2853.603 E(IMPR)=270.324 E(VDW )=858.642 E(ELEC)=-22166.013 | | E(HARM)=0.000 E(CDIH)=18.432 E(NCS )=0.000 E(NOE )=111.572 | | 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)=-9398.375 E(kin)=5291.964 temperature=300.653 | | Etotal =-14690.339 grad(E)=26.354 E(BOND)=1861.817 E(ANGL)=1459.866 | | E(DIHE)=2876.363 E(IMPR)=294.924 E(VDW )=885.811 E(ELEC)=-22185.247 | | E(HARM)=0.000 E(CDIH)=15.271 E(NCS )=0.000 E(NOE )=100.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.269 E(kin)=34.050 temperature=1.935 | | Etotal =39.587 grad(E)=0.203 E(BOND)=29.514 E(ANGL)=28.364 | | E(DIHE)=10.315 E(IMPR)=15.567 E(VDW )=25.304 E(ELEC)=42.375 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=5.652 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9261.327 E(kin)=5317.221 temperature=302.088 | | Etotal =-14578.548 grad(E)=26.527 E(BOND)=1875.033 E(ANGL)=1482.653 | | E(DIHE)=2877.062 E(IMPR)=308.087 E(VDW )=824.057 E(ELEC)=-22059.846 | | E(HARM)=0.000 E(CDIH)=16.585 E(NCS )=0.000 E(NOE )=97.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.146 E(kin)=48.871 temperature=2.777 | | Etotal =146.089 grad(E)=0.306 E(BOND)=37.143 E(ANGL)=37.400 | | E(DIHE)=10.317 E(IMPR)=29.385 E(VDW )=67.056 E(ELEC)=144.382 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=6.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9521.892 E(kin)=5304.942 temperature=301.391 | | Etotal =-14826.834 grad(E)=25.949 E(BOND)=1857.258 E(ANGL)=1401.488 | | E(DIHE)=2879.289 E(IMPR)=298.482 E(VDW )=891.891 E(ELEC)=-22263.084 | | E(HARM)=0.000 E(CDIH)=17.752 E(NCS )=0.000 E(NOE )=90.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9486.505 E(kin)=5289.057 temperature=300.488 | | Etotal =-14775.562 grad(E)=26.242 E(BOND)=1854.632 E(ANGL)=1458.497 | | E(DIHE)=2854.508 E(IMPR)=288.825 E(VDW )=862.450 E(ELEC)=-22212.873 | | E(HARM)=0.000 E(CDIH)=17.005 E(NCS )=0.000 E(NOE )=101.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.837 E(kin)=24.318 temperature=1.382 | | Etotal =36.430 grad(E)=0.202 E(BOND)=22.321 E(ANGL)=24.138 | | E(DIHE)=8.922 E(IMPR)=9.212 E(VDW )=47.492 E(ELEC)=61.848 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=7.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9336.386 E(kin)=5307.833 temperature=301.555 | | Etotal =-14644.219 grad(E)=26.432 E(BOND)=1868.233 E(ANGL)=1474.601 | | E(DIHE)=2869.544 E(IMPR)=301.666 E(VDW )=836.855 E(ELEC)=-22110.855 | | E(HARM)=0.000 E(CDIH)=16.725 E(NCS )=0.000 E(NOE )=99.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.696 E(kin)=44.336 temperature=2.519 | | Etotal =152.630 grad(E)=0.307 E(BOND)=34.326 E(ANGL)=35.446 | | E(DIHE)=14.510 E(IMPR)=26.199 E(VDW )=63.852 E(ELEC)=142.746 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=6.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9666.985 E(kin)=5239.000 temperature=297.644 | | Etotal =-14905.985 grad(E)=26.415 E(BOND)=1906.718 E(ANGL)=1451.389 | | E(DIHE)=2884.158 E(IMPR)=274.707 E(VDW )=995.584 E(ELEC)=-22525.134 | | E(HARM)=0.000 E(CDIH)=15.494 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9605.225 E(kin)=5298.476 temperature=301.023 | | Etotal =-14903.701 grad(E)=26.088 E(BOND)=1846.047 E(ANGL)=1432.598 | | E(DIHE)=2890.950 E(IMPR)=278.334 E(VDW )=934.875 E(ELEC)=-22399.166 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=97.070 | | 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)=49.802 E(kin)=27.914 temperature=1.586 | | Etotal =52.206 grad(E)=0.288 E(BOND)=25.190 E(ANGL)=29.430 | | E(DIHE)=11.750 E(IMPR)=10.349 E(VDW )=34.812 E(ELEC)=87.891 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=4.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9403.596 E(kin)=5305.494 temperature=301.422 | | Etotal =-14709.090 grad(E)=26.346 E(BOND)=1862.686 E(ANGL)=1464.100 | | E(DIHE)=2874.896 E(IMPR)=295.833 E(VDW )=861.360 E(ELEC)=-22182.933 | | E(HARM)=0.000 E(CDIH)=16.441 E(NCS )=0.000 E(NOE )=98.527 | | 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)=191.831 E(kin)=41.054 temperature=2.332 | | Etotal =175.436 grad(E)=0.337 E(BOND)=33.684 E(ANGL)=38.596 | | E(DIHE)=16.683 E(IMPR)=25.370 E(VDW )=71.849 E(ELEC)=181.105 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=6.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.00164 0.02034 0.01529 ang. mom. [amu A/ps] : -35736.25342 -37679.10563 48778.28399 kin. ener. [Kcal/mol] : 0.22942 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10004.101 E(kin)=4803.024 temperature=272.875 | | Etotal =-14807.125 grad(E)=26.606 E(BOND)=1874.550 E(ANGL)=1497.886 | | E(DIHE)=2884.158 E(IMPR)=359.237 E(VDW )=995.584 E(ELEC)=-22525.134 | | E(HARM)=0.000 E(CDIH)=15.494 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 | ------------------------------------------------------------------------------- NBONDS: found 740622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10502.608 E(kin)=4833.816 temperature=274.625 | | Etotal =-15336.424 grad(E)=25.844 E(BOND)=1838.494 E(ANGL)=1360.333 | | E(DIHE)=2872.634 E(IMPR)=302.053 E(VDW )=987.719 E(ELEC)=-22799.899 | | E(HARM)=0.000 E(CDIH)=11.606 E(NCS )=0.000 E(NOE )=90.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10274.642 E(kin)=4902.520 temperature=278.528 | | Etotal =-15177.161 grad(E)=26.021 E(BOND)=1838.460 E(ANGL)=1400.920 | | E(DIHE)=2885.277 E(IMPR)=292.751 E(VDW )=949.568 E(ELEC)=-22654.776 | | E(HARM)=0.000 E(CDIH)=14.377 E(NCS )=0.000 E(NOE )=96.261 | | 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)=161.561 E(kin)=31.828 temperature=1.808 | | Etotal =151.606 grad(E)=0.255 E(BOND)=30.857 E(ANGL)=31.879 | | E(DIHE)=13.013 E(IMPR)=16.367 E(VDW )=26.088 E(ELEC)=84.892 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=6.912 | | 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 741524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10535.986 E(kin)=4876.365 temperature=277.042 | | Etotal =-15412.351 grad(E)=25.461 E(BOND)=1835.854 E(ANGL)=1354.760 | | E(DIHE)=2876.915 E(IMPR)=277.461 E(VDW )=965.172 E(ELEC)=-22836.739 | | E(HARM)=0.000 E(CDIH)=15.451 E(NCS )=0.000 E(NOE )=98.775 | | 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)=-10527.691 E(kin)=4844.416 temperature=275.227 | | Etotal =-15372.107 grad(E)=25.711 E(BOND)=1817.356 E(ANGL)=1370.926 | | E(DIHE)=2872.518 E(IMPR)=281.265 E(VDW )=1000.512 E(ELEC)=-22829.008 | | E(HARM)=0.000 E(CDIH)=15.013 E(NCS )=0.000 E(NOE )=99.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.458 E(kin)=25.394 temperature=1.443 | | Etotal =25.497 grad(E)=0.174 E(BOND)=26.531 E(ANGL)=17.927 | | E(DIHE)=5.606 E(IMPR)=10.859 E(VDW )=17.803 E(ELEC)=19.040 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=4.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10401.167 E(kin)=4873.468 temperature=276.877 | | Etotal =-15274.634 grad(E)=25.866 E(BOND)=1827.908 E(ANGL)=1385.923 | | E(DIHE)=2878.898 E(IMPR)=287.008 E(VDW )=975.040 E(ELEC)=-22741.892 | | E(HARM)=0.000 E(CDIH)=14.695 E(NCS )=0.000 E(NOE )=97.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.629 E(kin)=40.902 temperature=2.324 | | Etotal =146.008 grad(E)=0.268 E(BOND)=30.649 E(ANGL)=29.895 | | E(DIHE)=11.878 E(IMPR)=15.029 E(VDW )=33.876 E(ELEC)=106.648 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=6.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10656.558 E(kin)=4844.173 temperature=275.213 | | Etotal =-15500.731 grad(E)=25.577 E(BOND)=1818.599 E(ANGL)=1331.287 | | E(DIHE)=2895.113 E(IMPR)=270.475 E(VDW )=1061.594 E(ELEC)=-22988.816 | | E(HARM)=0.000 E(CDIH)=16.300 E(NCS )=0.000 E(NOE )=94.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10597.845 E(kin)=4855.122 temperature=275.835 | | Etotal =-15452.967 grad(E)=25.606 E(BOND)=1806.360 E(ANGL)=1346.251 | | E(DIHE)=2885.337 E(IMPR)=282.565 E(VDW )=1023.046 E(ELEC)=-22904.556 | | E(HARM)=0.000 E(CDIH)=14.372 E(NCS )=0.000 E(NOE )=93.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.912 E(kin)=18.008 temperature=1.023 | | Etotal =34.230 grad(E)=0.112 E(BOND)=20.013 E(ANGL)=26.615 | | E(DIHE)=6.348 E(IMPR)=9.873 E(VDW )=26.220 E(ELEC)=52.779 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=2.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10466.726 E(kin)=4867.353 temperature=276.530 | | Etotal =-15334.079 grad(E)=25.779 E(BOND)=1820.725 E(ANGL)=1372.699 | | E(DIHE)=2881.044 E(IMPR)=285.527 E(VDW )=991.042 E(ELEC)=-22796.113 | | E(HARM)=0.000 E(CDIH)=14.587 E(NCS )=0.000 E(NOE )=96.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.298 E(kin)=36.030 temperature=2.047 | | Etotal =147.207 grad(E)=0.259 E(BOND)=29.376 E(ANGL)=34.376 | | E(DIHE)=10.803 E(IMPR)=13.692 E(VDW )=38.811 E(ELEC)=119.962 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=5.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10686.058 E(kin)=4891.962 temperature=277.928 | | Etotal =-15578.020 grad(E)=25.535 E(BOND)=1793.456 E(ANGL)=1410.727 | | E(DIHE)=2861.018 E(IMPR)=278.368 E(VDW )=1018.419 E(ELEC)=-23048.179 | | E(HARM)=0.000 E(CDIH)=15.783 E(NCS )=0.000 E(NOE )=92.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10672.219 E(kin)=4845.650 temperature=275.297 | | Etotal =-15517.869 grad(E)=25.495 E(BOND)=1803.049 E(ANGL)=1352.027 | | E(DIHE)=2872.911 E(IMPR)=281.043 E(VDW )=1060.779 E(ELEC)=-23002.614 | | E(HARM)=0.000 E(CDIH)=15.809 E(NCS )=0.000 E(NOE )=99.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.375 E(kin)=21.719 temperature=1.234 | | Etotal =23.121 grad(E)=0.104 E(BOND)=20.914 E(ANGL)=22.264 | | E(DIHE)=9.570 E(IMPR)=5.623 E(VDW )=30.483 E(ELEC)=35.318 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=4.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10518.099 E(kin)=4861.927 temperature=276.222 | | Etotal =-15380.026 grad(E)=25.708 E(BOND)=1816.306 E(ANGL)=1367.531 | | E(DIHE)=2879.011 E(IMPR)=284.406 E(VDW )=1008.476 E(ELEC)=-22847.739 | | E(HARM)=0.000 E(CDIH)=14.893 E(NCS )=0.000 E(NOE )=97.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.829 E(kin)=34.349 temperature=1.951 | | Etotal =150.730 grad(E)=0.261 E(BOND)=28.551 E(ANGL)=33.020 | | E(DIHE)=11.083 E(IMPR)=12.340 E(VDW )=47.685 E(ELEC)=138.205 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=5.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.00936 0.00357 0.01508 ang. mom. [amu A/ps] : 52290.78934 145496.33388-160537.39504 kin. ener. [Kcal/mol] : 0.11565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11096.130 E(kin)=4379.145 temperature=248.793 | | Etotal =-15475.275 grad(E)=25.874 E(BOND)=1765.973 E(ANGL)=1454.957 | | E(DIHE)=2861.018 E(IMPR)=364.366 E(VDW )=1018.419 E(ELEC)=-23048.179 | | E(HARM)=0.000 E(CDIH)=15.783 E(NCS )=0.000 E(NOE )=92.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11539.801 E(kin)=4430.005 temperature=251.683 | | Etotal =-15969.806 grad(E)=24.872 E(BOND)=1734.198 E(ANGL)=1257.609 | | E(DIHE)=2881.857 E(IMPR)=266.714 E(VDW )=1048.417 E(ELEC)=-23267.020 | | E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=95.882 | | 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)=-11347.822 E(kin)=4455.707 temperature=253.143 | | Etotal =-15803.529 grad(E)=25.143 E(BOND)=1747.787 E(ANGL)=1289.606 | | E(DIHE)=2871.688 E(IMPR)=277.431 E(VDW )=1030.395 E(ELEC)=-23139.569 | | E(HARM)=0.000 E(CDIH)=16.898 E(NCS )=0.000 E(NOE )=102.235 | | 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 50 steps ----------------------- | E(kin)+E(total)=132.859 E(kin)=32.604 temperature=1.852 | | Etotal =121.944 grad(E)=0.238 E(BOND)=38.038 E(ANGL)=44.404 | | E(DIHE)=8.006 E(IMPR)=16.190 E(VDW )=24.636 E(ELEC)=83.312 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=6.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11696.205 E(kin)=4441.127 temperature=252.315 | | Etotal =-16137.332 grad(E)=24.455 E(BOND)=1731.480 E(ANGL)=1227.008 | | E(DIHE)=2873.761 E(IMPR)=256.494 E(VDW )=1093.320 E(ELEC)=-23425.973 | | E(HARM)=0.000 E(CDIH)=10.605 E(NCS )=0.000 E(NOE )=95.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11607.806 E(kin)=4419.556 temperature=251.089 | | Etotal =-16027.363 grad(E)=24.783 E(BOND)=1729.159 E(ANGL)=1236.126 | | E(DIHE)=2880.242 E(IMPR)=259.388 E(VDW )=1094.739 E(ELEC)=-23334.745 | | E(HARM)=0.000 E(CDIH)=13.361 E(NCS )=0.000 E(NOE )=94.367 | | 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)=38.024 E(kin)=27.114 temperature=1.540 | | Etotal =51.597 grad(E)=0.148 E(BOND)=45.181 E(ANGL)=18.385 | | E(DIHE)=5.990 E(IMPR)=12.953 E(VDW )=25.705 E(ELEC)=49.260 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=5.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11477.814 E(kin)=4437.632 temperature=252.116 | | Etotal =-15915.446 grad(E)=24.963 E(BOND)=1738.473 E(ANGL)=1262.866 | | E(DIHE)=2875.965 E(IMPR)=268.410 E(VDW )=1062.567 E(ELEC)=-23237.157 | | E(HARM)=0.000 E(CDIH)=15.129 E(NCS )=0.000 E(NOE )=98.301 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.624 E(kin)=35.012 temperature=1.989 | | Etotal =145.917 grad(E)=0.268 E(BOND)=42.788 E(ANGL)=43.242 | | E(DIHE)=8.263 E(IMPR)=17.214 E(VDW )=40.852 E(ELEC)=119.194 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=6.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11796.179 E(kin)=4371.013 temperature=248.331 | | Etotal =-16167.192 grad(E)=24.518 E(BOND)=1709.721 E(ANGL)=1215.323 | | E(DIHE)=2868.864 E(IMPR)=277.944 E(VDW )=1150.297 E(ELEC)=-23494.595 | | E(HARM)=0.000 E(CDIH)=11.227 E(NCS )=0.000 E(NOE )=94.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11753.924 E(kin)=4410.838 temperature=250.594 | | Etotal =-16164.762 grad(E)=24.560 E(BOND)=1708.396 E(ANGL)=1233.671 | | E(DIHE)=2866.665 E(IMPR)=265.182 E(VDW )=1132.238 E(ELEC)=-23483.497 | | E(HARM)=0.000 E(CDIH)=12.041 E(NCS )=0.000 E(NOE )=100.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.360 E(kin)=19.035 temperature=1.081 | | Etotal =31.796 grad(E)=0.146 E(BOND)=37.826 E(ANGL)=19.987 | | E(DIHE)=4.220 E(IMPR)=7.774 E(VDW )=14.826 E(ELEC)=34.659 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=3.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11569.851 E(kin)=4428.701 temperature=251.609 | | Etotal =-15998.551 grad(E)=24.829 E(BOND)=1728.447 E(ANGL)=1253.134 | | E(DIHE)=2872.865 E(IMPR)=267.334 E(VDW )=1085.791 E(ELEC)=-23319.270 | | E(HARM)=0.000 E(CDIH)=14.100 E(NCS )=0.000 E(NOE )=99.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.708 E(kin)=33.129 temperature=1.882 | | Etotal =168.358 grad(E)=0.301 E(BOND)=43.572 E(ANGL)=39.612 | | E(DIHE)=8.407 E(IMPR)=14.833 E(VDW )=47.587 E(ELEC)=152.830 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=6.128 | | 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 749729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11734.893 E(kin)=4439.695 temperature=252.233 | | Etotal =-16174.588 grad(E)=24.384 E(BOND)=1767.950 E(ANGL)=1216.420 | | E(DIHE)=2872.145 E(IMPR)=270.292 E(VDW )=1130.091 E(ELEC)=-23542.440 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=100.481 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11752.091 E(kin)=4394.303 temperature=249.654 | | Etotal =-16146.394 grad(E)=24.533 E(BOND)=1713.360 E(ANGL)=1246.206 | | E(DIHE)=2872.431 E(IMPR)=262.298 E(VDW )=1149.144 E(ELEC)=-23496.954 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=95.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.342 E(kin)=25.874 temperature=1.470 | | Etotal =30.245 grad(E)=0.134 E(BOND)=32.015 E(ANGL)=20.162 | | E(DIHE)=5.543 E(IMPR)=7.731 E(VDW )=8.691 E(ELEC)=34.856 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=4.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11615.411 E(kin)=4420.101 temperature=251.120 | | Etotal =-16035.512 grad(E)=24.755 E(BOND)=1724.675 E(ANGL)=1251.402 | | E(DIHE)=2872.756 E(IMPR)=266.075 E(VDW )=1101.629 E(ELEC)=-23363.691 | | E(HARM)=0.000 E(CDIH)=13.551 E(NCS )=0.000 E(NOE )=98.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.300 E(kin)=34.819 temperature=1.978 | | Etotal =159.954 grad(E)=0.298 E(BOND)=41.507 E(ANGL)=35.881 | | E(DIHE)=7.792 E(IMPR)=13.590 E(VDW )=49.698 E(ELEC)=154.082 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=5.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.01240 0.01044 -0.00682 ang. mom. [amu A/ps] : 159112.74034 102366.56556-205202.08513 kin. ener. [Kcal/mol] : 0.10912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12034.652 E(kin)=4041.321 temperature=229.600 | | Etotal =-16075.972 grad(E)=24.981 E(BOND)=1743.273 E(ANGL)=1254.893 | | E(DIHE)=2872.145 E(IMPR)=355.113 E(VDW )=1130.091 E(ELEC)=-23542.440 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=100.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12554.593 E(kin)=3998.494 temperature=227.167 | | Etotal =-16553.087 grad(E)=23.989 E(BOND)=1680.249 E(ANGL)=1135.669 | | E(DIHE)=2868.258 E(IMPR)=274.923 E(VDW )=1233.102 E(ELEC)=-23851.062 | | E(HARM)=0.000 E(CDIH)=10.633 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12368.164 E(kin)=4022.779 temperature=228.547 | | Etotal =-16390.943 grad(E)=24.241 E(BOND)=1647.385 E(ANGL)=1186.124 | | E(DIHE)=2865.686 E(IMPR)=272.690 E(VDW )=1126.865 E(ELEC)=-23598.930 | | E(HARM)=0.000 E(CDIH)=12.149 E(NCS )=0.000 E(NOE )=97.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.974 E(kin)=38.586 temperature=2.192 | | Etotal =127.182 grad(E)=0.312 E(BOND)=35.046 E(ANGL)=28.205 | | E(DIHE)=6.309 E(IMPR)=14.845 E(VDW )=44.345 E(ELEC)=125.409 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=5.646 | | 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 751132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12819.383 E(kin)=3961.824 temperature=225.084 | | Etotal =-16781.207 grad(E)=23.551 E(BOND)=1634.823 E(ANGL)=1141.198 | | E(DIHE)=2865.095 E(IMPR)=265.292 E(VDW )=1261.690 E(ELEC)=-24061.847 | | E(HARM)=0.000 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=101.575 | | 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)=-12719.585 E(kin)=3992.090 temperature=226.803 | | Etotal =-16711.674 grad(E)=23.741 E(BOND)=1624.046 E(ANGL)=1148.041 | | E(DIHE)=2865.870 E(IMPR)=260.943 E(VDW )=1256.693 E(ELEC)=-23974.739 | | E(HARM)=0.000 E(CDIH)=9.901 E(NCS )=0.000 E(NOE )=97.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.412 E(kin)=25.336 temperature=1.439 | | Etotal =70.639 grad(E)=0.206 E(BOND)=43.585 E(ANGL)=23.034 | | E(DIHE)=6.414 E(IMPR)=10.751 E(VDW )=15.399 E(ELEC)=76.041 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=5.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12543.874 E(kin)=4007.434 temperature=227.675 | | Etotal =-16551.308 grad(E)=23.991 E(BOND)=1635.715 E(ANGL)=1167.082 | | E(DIHE)=2865.778 E(IMPR)=266.816 E(VDW )=1191.779 E(ELEC)=-23786.834 | | E(HARM)=0.000 E(CDIH)=11.025 E(NCS )=0.000 E(NOE )=97.330 | | 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 100 steps ----------------------- | E(kin)+E(total)=214.934 E(kin)=36.068 temperature=2.049 | | Etotal =190.525 grad(E)=0.364 E(BOND)=41.232 E(ANGL)=32.025 | | E(DIHE)=6.362 E(IMPR)=14.229 E(VDW )=72.909 E(ELEC)=214.623 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=5.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12788.632 E(kin)=3964.203 temperature=225.219 | | Etotal =-16752.835 grad(E)=23.739 E(BOND)=1624.820 E(ANGL)=1099.490 | | E(DIHE)=2876.869 E(IMPR)=261.327 E(VDW )=1128.829 E(ELEC)=-23856.987 | | E(HARM)=0.000 E(CDIH)=14.909 E(NCS )=0.000 E(NOE )=97.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12801.505 E(kin)=3956.930 temperature=224.806 | | Etotal =-16758.435 grad(E)=23.637 E(BOND)=1607.716 E(ANGL)=1137.118 | | E(DIHE)=2866.130 E(IMPR)=256.417 E(VDW )=1221.603 E(ELEC)=-23956.951 | | E(HARM)=0.000 E(CDIH)=13.443 E(NCS )=0.000 E(NOE )=96.088 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.720 E(kin)=25.383 temperature=1.442 | | Etotal =27.795 grad(E)=0.160 E(BOND)=40.090 E(ANGL)=23.279 | | E(DIHE)=4.634 E(IMPR)=10.149 E(VDW )=37.526 E(ELEC)=50.279 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=4.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12629.751 E(kin)=3990.599 temperature=226.719 | | Etotal =-16620.351 grad(E)=23.873 E(BOND)=1626.382 E(ANGL)=1157.094 | | E(DIHE)=2865.895 E(IMPR)=263.350 E(VDW )=1201.720 E(ELEC)=-23843.540 | | E(HARM)=0.000 E(CDIH)=11.831 E(NCS )=0.000 E(NOE )=96.916 | | 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 150 steps ----------------------- | E(kin)+E(total)=213.663 E(kin)=40.606 temperature=2.307 | | Etotal =184.367 grad(E)=0.353 E(BOND)=42.934 E(ANGL)=32.617 | | E(DIHE)=5.846 E(IMPR)=13.905 E(VDW )=64.891 E(ELEC)=194.890 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=5.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12805.781 E(kin)=3969.245 temperature=225.505 | | Etotal =-16775.026 grad(E)=23.567 E(BOND)=1590.747 E(ANGL)=1144.071 | | E(DIHE)=2854.549 E(IMPR)=255.439 E(VDW )=1177.116 E(ELEC)=-23902.239 | | E(HARM)=0.000 E(CDIH)=14.933 E(NCS )=0.000 E(NOE )=90.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12792.832 E(kin)=3961.804 temperature=225.083 | | Etotal =-16754.636 grad(E)=23.672 E(BOND)=1606.547 E(ANGL)=1145.433 | | E(DIHE)=2862.564 E(IMPR)=250.783 E(VDW )=1151.786 E(ELEC)=-23883.662 | | E(HARM)=0.000 E(CDIH)=15.258 E(NCS )=0.000 E(NOE )=96.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.637 E(kin)=22.272 temperature=1.265 | | Etotal =27.373 grad(E)=0.170 E(BOND)=42.394 E(ANGL)=19.829 | | E(DIHE)=5.810 E(IMPR)=10.830 E(VDW )=18.596 E(ELEC)=52.368 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=2.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12670.521 E(kin)=3983.401 temperature=226.310 | | Etotal =-16653.922 grad(E)=23.823 E(BOND)=1621.424 E(ANGL)=1154.179 | | E(DIHE)=2865.062 E(IMPR)=260.208 E(VDW )=1189.237 E(ELEC)=-23853.571 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=96.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.251 E(kin)=38.937 temperature=2.212 | | Etotal =170.475 grad(E)=0.329 E(BOND)=43.653 E(ANGL)=30.360 | | E(DIHE)=6.013 E(IMPR)=14.281 E(VDW )=60.927 E(ELEC)=171.680 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=4.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.00518 0.00157 -0.02735 ang. mom. [amu A/ps] : -3225.56020 -94220.62191 242676.76161 kin. ener. [Kcal/mol] : 0.27421 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13316.342 E(kin)=3423.964 temperature=194.526 | | Etotal =-16740.306 grad(E)=23.721 E(BOND)=1567.003 E(ANGL)=1182.146 | | E(DIHE)=2854.549 E(IMPR)=275.829 E(VDW )=1177.116 E(ELEC)=-23902.239 | | E(HARM)=0.000 E(CDIH)=14.933 E(NCS )=0.000 E(NOE )=90.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13657.816 E(kin)=3529.958 temperature=200.548 | | Etotal =-17187.774 grad(E)=22.544 E(BOND)=1526.246 E(ANGL)=1022.935 | | E(DIHE)=2883.029 E(IMPR)=224.847 E(VDW )=1269.773 E(ELEC)=-24226.193 | | E(HARM)=0.000 E(CDIH)=12.502 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13513.466 E(kin)=3563.740 temperature=202.467 | | Etotal =-17077.206 grad(E)=22.760 E(BOND)=1525.532 E(ANGL)=1048.491 | | E(DIHE)=2867.692 E(IMPR)=238.289 E(VDW )=1166.408 E(ELEC)=-24035.430 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=99.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.552 E(kin)=37.525 temperature=2.132 | | Etotal =102.530 grad(E)=0.298 E(BOND)=25.614 E(ANGL)=35.428 | | E(DIHE)=8.772 E(IMPR)=9.585 E(VDW )=50.521 E(ELEC)=108.112 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=5.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13785.798 E(kin)=3529.078 temperature=200.498 | | Etotal =-17314.876 grad(E)=22.294 E(BOND)=1551.427 E(ANGL)=1027.806 | | E(DIHE)=2858.620 E(IMPR)=211.140 E(VDW )=1338.193 E(ELEC)=-24408.495 | | E(HARM)=0.000 E(CDIH)=10.823 E(NCS )=0.000 E(NOE )=95.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13732.715 E(kin)=3535.536 temperature=200.865 | | Etotal =-17268.251 grad(E)=22.404 E(BOND)=1516.068 E(ANGL)=1027.726 | | E(DIHE)=2859.652 E(IMPR)=230.184 E(VDW )=1292.503 E(ELEC)=-24303.153 | | E(HARM)=0.000 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=97.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.587 E(kin)=30.952 temperature=1.758 | | Etotal =52.922 grad(E)=0.193 E(BOND)=27.160 E(ANGL)=16.396 | | E(DIHE)=6.259 E(IMPR)=7.480 E(VDW )=20.098 E(ELEC)=51.293 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=3.279 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13623.091 E(kin)=3549.638 temperature=201.666 | | Etotal =-17172.728 grad(E)=22.582 E(BOND)=1520.800 E(ANGL)=1038.109 | | E(DIHE)=2863.672 E(IMPR)=234.237 E(VDW )=1229.455 E(ELEC)=-24169.292 | | E(HARM)=0.000 E(CDIH)=11.620 E(NCS )=0.000 E(NOE )=98.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.355 E(kin)=37.174 temperature=2.112 | | Etotal =125.623 grad(E)=0.308 E(BOND)=26.819 E(ANGL)=29.492 | | E(DIHE)=8.615 E(IMPR)=9.504 E(VDW )=73.845 E(ELEC)=158.362 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=4.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13817.591 E(kin)=3537.617 temperature=200.983 | | Etotal =-17355.208 grad(E)=22.269 E(BOND)=1509.027 E(ANGL)=1012.913 | | E(DIHE)=2867.397 E(IMPR)=232.730 E(VDW )=1302.796 E(ELEC)=-24387.213 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=95.811 | | 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)=-13826.432 E(kin)=3524.583 temperature=200.243 | | Etotal =-17351.015 grad(E)=22.255 E(BOND)=1506.759 E(ANGL)=1012.728 | | E(DIHE)=2862.665 E(IMPR)=226.832 E(VDW )=1332.056 E(ELEC)=-24397.516 | | E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=96.602 | | 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)=17.773 E(kin)=21.479 temperature=1.220 | | Etotal =22.342 grad(E)=0.146 E(BOND)=24.934 E(ANGL)=17.308 | | E(DIHE)=7.398 E(IMPR)=8.321 E(VDW )=15.795 E(ELEC)=26.906 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=7.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13690.871 E(kin)=3541.286 temperature=201.192 | | Etotal =-17232.157 grad(E)=22.473 E(BOND)=1516.120 E(ANGL)=1029.648 | | E(DIHE)=2863.336 E(IMPR)=231.768 E(VDW )=1263.655 E(ELEC)=-24245.366 | | E(HARM)=0.000 E(CDIH)=10.700 E(NCS )=0.000 E(NOE )=97.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.131 E(kin)=34.851 temperature=1.980 | | Etotal =133.232 grad(E)=0.307 E(BOND)=27.029 E(ANGL)=28.686 | | E(DIHE)=8.243 E(IMPR)=9.772 E(VDW )=77.832 E(ELEC)=168.923 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13886.376 E(kin)=3555.010 temperature=201.971 | | Etotal =-17441.386 grad(E)=22.057 E(BOND)=1486.216 E(ANGL)=1007.016 | | E(DIHE)=2856.520 E(IMPR)=231.598 E(VDW )=1360.315 E(ELEC)=-24493.624 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=101.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13847.712 E(kin)=3529.125 temperature=200.501 | | Etotal =-17376.837 grad(E)=22.203 E(BOND)=1506.610 E(ANGL)=1015.538 | | E(DIHE)=2859.697 E(IMPR)=228.083 E(VDW )=1322.291 E(ELEC)=-24416.556 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=97.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.629 E(kin)=20.407 temperature=1.159 | | Etotal =34.617 grad(E)=0.151 E(BOND)=24.044 E(ANGL)=12.484 | | E(DIHE)=6.233 E(IMPR)=7.193 E(VDW )=17.718 E(ELEC)=51.077 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13730.081 E(kin)=3538.246 temperature=201.019 | | Etotal =-17268.327 grad(E)=22.406 E(BOND)=1513.742 E(ANGL)=1026.121 | | E(DIHE)=2862.427 E(IMPR)=230.847 E(VDW )=1278.314 E(ELEC)=-24288.164 | | E(HARM)=0.000 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=97.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.526 E(kin)=32.292 temperature=1.835 | | Etotal =132.429 grad(E)=0.300 E(BOND)=26.634 E(ANGL)=26.333 | | E(DIHE)=7.947 E(IMPR)=9.333 E(VDW )=72.571 E(ELEC)=165.977 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=6.259 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.00420 -0.00674 -0.00103 ang. mom. [amu A/ps] : 307472.71631 -85062.31689-174981.11939 kin. ener. [Kcal/mol] : 0.02263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14397.181 E(kin)=3021.212 temperature=171.645 | | Etotal =-17418.393 grad(E)=22.124 E(BOND)=1465.162 E(ANGL)=1041.552 | | E(DIHE)=2856.520 E(IMPR)=241.109 E(VDW )=1360.315 E(ELEC)=-24493.624 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=101.063 | | 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 762333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14780.390 E(kin)=3100.584 temperature=176.154 | | Etotal =-17880.975 grad(E)=21.002 E(BOND)=1408.963 E(ANGL)=950.054 | | E(DIHE)=2843.475 E(IMPR)=204.785 E(VDW )=1339.436 E(ELEC)=-24724.228 | | E(HARM)=0.000 E(CDIH)=10.699 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14616.304 E(kin)=3128.644 temperature=177.748 | | Etotal =-17744.947 grad(E)=21.106 E(BOND)=1426.115 E(ANGL)=942.085 | | E(DIHE)=2855.963 E(IMPR)=214.292 E(VDW )=1295.436 E(ELEC)=-24581.335 | | E(HARM)=0.000 E(CDIH)=9.336 E(NCS )=0.000 E(NOE )=93.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.688 E(kin)=28.991 temperature=1.647 | | Etotal =107.451 grad(E)=0.264 E(BOND)=24.301 E(ANGL)=25.737 | | E(DIHE)=4.563 E(IMPR)=9.010 E(VDW )=31.573 E(ELEC)=61.727 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=5.017 | | 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 762172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14825.110 E(kin)=3050.741 temperature=173.322 | | Etotal =-17875.852 grad(E)=20.964 E(BOND)=1447.148 E(ANGL)=913.245 | | E(DIHE)=2860.246 E(IMPR)=199.853 E(VDW )=1455.916 E(ELEC)=-24844.562 | | E(HARM)=0.000 E(CDIH)=7.729 E(NCS )=0.000 E(NOE )=84.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14825.655 E(kin)=3083.870 temperature=175.205 | | Etotal =-17909.526 grad(E)=20.788 E(BOND)=1413.161 E(ANGL)=904.984 | | E(DIHE)=2852.611 E(IMPR)=203.035 E(VDW )=1416.419 E(ELEC)=-24806.924 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=97.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.306 E(kin)=19.727 temperature=1.121 | | Etotal =20.059 grad(E)=0.133 E(BOND)=21.674 E(ANGL)=11.208 | | E(DIHE)=3.811 E(IMPR)=7.322 E(VDW )=48.115 E(ELEC)=48.654 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=5.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14720.979 E(kin)=3106.257 temperature=176.476 | | Etotal =-17827.237 grad(E)=20.947 E(BOND)=1419.638 E(ANGL)=923.535 | | E(DIHE)=2854.287 E(IMPR)=208.663 E(VDW )=1355.927 E(ELEC)=-24694.129 | | E(HARM)=0.000 E(CDIH)=9.687 E(NCS )=0.000 E(NOE )=95.156 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.162 E(kin)=33.406 temperature=1.898 | | Etotal =112.896 grad(E)=0.263 E(BOND)=23.919 E(ANGL)=27.169 | | E(DIHE)=4.526 E(IMPR)=9.954 E(VDW )=72.905 E(ELEC)=125.743 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=5.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14874.500 E(kin)=3071.479 temperature=174.501 | | Etotal =-17945.979 grad(E)=20.706 E(BOND)=1412.294 E(ANGL)=929.821 | | E(DIHE)=2862.884 E(IMPR)=189.475 E(VDW )=1456.603 E(ELEC)=-24904.640 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=98.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14861.897 E(kin)=3086.672 temperature=175.364 | | Etotal =-17948.570 grad(E)=20.718 E(BOND)=1410.196 E(ANGL)=897.303 | | E(DIHE)=2856.419 E(IMPR)=200.167 E(VDW )=1434.223 E(ELEC)=-24849.294 | | E(HARM)=0.000 E(CDIH)=9.128 E(NCS )=0.000 E(NOE )=93.289 | | 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)=25.405 E(kin)=25.636 temperature=1.456 | | Etotal =30.885 grad(E)=0.141 E(BOND)=22.717 E(ANGL)=14.803 | | E(DIHE)=6.213 E(IMPR)=8.803 E(VDW )=26.926 E(ELEC)=42.559 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14767.952 E(kin)=3099.729 temperature=176.106 | | Etotal =-17867.681 grad(E)=20.871 E(BOND)=1416.491 E(ANGL)=914.791 | | E(DIHE)=2854.998 E(IMPR)=205.831 E(VDW )=1382.026 E(ELEC)=-24745.851 | | E(HARM)=0.000 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=94.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.948 E(kin)=32.377 temperature=1.839 | | Etotal =109.939 grad(E)=0.253 E(BOND)=23.942 E(ANGL)=26.796 | | E(DIHE)=5.247 E(IMPR)=10.388 E(VDW )=71.745 E(ELEC)=128.432 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=4.906 | | 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 765175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14903.808 E(kin)=3067.589 temperature=174.280 | | Etotal =-17971.397 grad(E)=20.800 E(BOND)=1442.005 E(ANGL)=912.240 | | E(DIHE)=2850.971 E(IMPR)=201.281 E(VDW )=1357.536 E(ELEC)=-24838.685 | | E(HARM)=0.000 E(CDIH)=9.608 E(NCS )=0.000 E(NOE )=93.646 | | 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)=-14889.272 E(kin)=3084.193 temperature=175.223 | | Etotal =-17973.465 grad(E)=20.681 E(BOND)=1416.014 E(ANGL)=893.734 | | E(DIHE)=2862.062 E(IMPR)=195.046 E(VDW )=1401.922 E(ELEC)=-24847.724 | | E(HARM)=0.000 E(CDIH)=9.583 E(NCS )=0.000 E(NOE )=95.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.778 E(kin)=22.673 temperature=1.288 | | Etotal =27.127 grad(E)=0.140 E(BOND)=24.338 E(ANGL)=12.029 | | E(DIHE)=4.112 E(IMPR)=6.772 E(VDW )=29.502 E(ELEC)=32.905 | | E(HARM)=0.000 E(CDIH)=1.689 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14798.282 E(kin)=3095.845 temperature=175.885 | | Etotal =-17894.127 grad(E)=20.823 E(BOND)=1416.372 E(ANGL)=909.526 | | E(DIHE)=2856.764 E(IMPR)=203.135 E(VDW )=1387.000 E(ELEC)=-24771.319 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=94.874 | | 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)=123.768 E(kin)=30.984 temperature=1.760 | | Etotal =106.522 grad(E)=0.244 E(BOND)=24.043 E(ANGL)=25.648 | | E(DIHE)=5.851 E(IMPR)=10.687 E(VDW )=64.439 E(ELEC)=120.780 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.01305 -0.00032 -0.03158 ang. mom. [amu A/ps] :-108740.96402 -79365.13785 21415.61516 kin. ener. [Kcal/mol] : 0.41210 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15281.884 E(kin)=2659.133 temperature=151.074 | | Etotal =-17941.017 grad(E)=20.947 E(BOND)=1431.191 E(ANGL)=943.557 | | E(DIHE)=2850.971 E(IMPR)=211.158 E(VDW )=1357.536 E(ELEC)=-24838.685 | | E(HARM)=0.000 E(CDIH)=9.608 E(NCS )=0.000 E(NOE )=93.646 | | 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 766628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15775.241 E(kin)=2674.506 temperature=151.947 | | Etotal =-18449.747 grad(E)=19.437 E(BOND)=1303.074 E(ANGL)=819.986 | | E(DIHE)=2851.689 E(IMPR)=184.667 E(VDW )=1450.858 E(ELEC)=-25164.649 | | E(HARM)=0.000 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=95.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15580.199 E(kin)=2700.286 temperature=153.412 | | Etotal =-18280.485 grad(E)=19.899 E(BOND)=1329.048 E(ANGL)=836.543 | | E(DIHE)=2853.481 E(IMPR)=192.271 E(VDW )=1361.780 E(ELEC)=-24959.417 | | E(HARM)=0.000 E(CDIH)=9.786 E(NCS )=0.000 E(NOE )=96.022 | | 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 50 steps ----------------------- | E(kin)+E(total)=148.521 E(kin)=30.456 temperature=1.730 | | Etotal =128.096 grad(E)=0.296 E(BOND)=32.918 E(ANGL)=25.162 | | E(DIHE)=5.003 E(IMPR)=6.906 E(VDW )=34.698 E(ELEC)=116.433 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=5.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15890.681 E(kin)=2636.537 temperature=149.790 | | Etotal =-18527.218 grad(E)=19.477 E(BOND)=1309.596 E(ANGL)=791.334 | | E(DIHE)=2856.118 E(IMPR)=188.211 E(VDW )=1489.907 E(ELEC)=-25254.185 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=86.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15855.447 E(kin)=2653.536 temperature=150.756 | | Etotal =-18508.983 grad(E)=19.436 E(BOND)=1309.777 E(ANGL)=799.214 | | E(DIHE)=2850.747 E(IMPR)=183.339 E(VDW )=1475.261 E(ELEC)=-25228.063 | | E(HARM)=0.000 E(CDIH)=8.604 E(NCS )=0.000 E(NOE )=92.140 | | 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)=37.662 E(kin)=17.300 temperature=0.983 | | Etotal =32.983 grad(E)=0.131 E(BOND)=30.763 E(ANGL)=12.368 | | E(DIHE)=3.463 E(IMPR)=6.303 E(VDW )=23.510 E(ELEC)=40.181 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=3.937 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15717.823 E(kin)=2676.911 temperature=152.084 | | Etotal =-18394.734 grad(E)=19.668 E(BOND)=1319.412 E(ANGL)=817.878 | | E(DIHE)=2852.114 E(IMPR)=187.805 E(VDW )=1418.520 E(ELEC)=-25093.740 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=94.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.154 E(kin)=34.056 temperature=1.935 | | Etotal =147.652 grad(E)=0.326 E(BOND)=33.284 E(ANGL)=27.229 | | E(DIHE)=4.514 E(IMPR)=7.979 E(VDW )=64.014 E(ELEC)=160.088 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=4.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15910.002 E(kin)=2647.359 temperature=150.405 | | Etotal =-18557.361 grad(E)=19.352 E(BOND)=1305.459 E(ANGL)=810.047 | | E(DIHE)=2839.981 E(IMPR)=194.930 E(VDW )=1423.369 E(ELEC)=-25235.186 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=95.897 | | 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)=-15921.733 E(kin)=2642.861 temperature=150.149 | | Etotal =-18564.594 grad(E)=19.304 E(BOND)=1304.290 E(ANGL)=799.210 | | E(DIHE)=2842.616 E(IMPR)=183.626 E(VDW )=1458.559 E(ELEC)=-25257.026 | | E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=95.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.079 E(kin)=16.882 temperature=0.959 | | Etotal =18.271 grad(E)=0.101 E(BOND)=31.101 E(ANGL)=10.688 | | E(DIHE)=4.108 E(IMPR)=9.317 E(VDW )=17.287 E(ELEC)=24.798 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=3.958 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15785.793 E(kin)=2665.561 temperature=151.439 | | Etotal =-18451.354 grad(E)=19.546 E(BOND)=1314.372 E(ANGL)=811.656 | | E(DIHE)=2848.948 E(IMPR)=186.412 E(VDW )=1431.867 E(ELEC)=-25148.169 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=94.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.535 E(kin)=33.554 temperature=1.906 | | Etotal =145.110 grad(E)=0.322 E(BOND)=33.344 E(ANGL)=24.694 | | E(DIHE)=6.266 E(IMPR)=8.675 E(VDW )=56.460 E(ELEC)=152.366 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=4.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15926.669 E(kin)=2665.217 temperature=151.419 | | Etotal =-18591.886 grad(E)=19.336 E(BOND)=1294.953 E(ANGL)=802.263 | | E(DIHE)=2844.390 E(IMPR)=190.743 E(VDW )=1462.137 E(ELEC)=-25291.397 | | E(HARM)=0.000 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=96.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15913.415 E(kin)=2642.958 temperature=150.155 | | Etotal =-18556.374 grad(E)=19.322 E(BOND)=1305.263 E(ANGL)=808.044 | | E(DIHE)=2842.059 E(IMPR)=183.581 E(VDW )=1454.168 E(ELEC)=-25251.206 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=93.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.730 E(kin)=14.104 temperature=0.801 | | Etotal =16.584 grad(E)=0.135 E(BOND)=34.187 E(ANGL)=12.500 | | E(DIHE)=2.495 E(IMPR)=7.327 E(VDW )=21.183 E(ELEC)=40.465 | | E(HARM)=0.000 E(CDIH)=1.215 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15817.698 E(kin)=2659.911 temperature=151.118 | | Etotal =-18477.609 grad(E)=19.490 E(BOND)=1312.094 E(ANGL)=810.753 | | E(DIHE)=2847.226 E(IMPR)=185.704 E(VDW )=1437.442 E(ELEC)=-25173.928 | | E(HARM)=0.000 E(CDIH)=8.744 E(NCS )=0.000 E(NOE )=94.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.347 E(kin)=31.463 temperature=1.788 | | Etotal =133.901 grad(E)=0.303 E(BOND)=33.787 E(ANGL)=22.335 | | E(DIHE)=6.317 E(IMPR)=8.448 E(VDW )=50.953 E(ELEC)=140.754 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=5.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.00339 0.00199 -0.00874 ang. mom. [amu A/ps] : -81484.72443 14845.05222 127205.87411 kin. ener. [Kcal/mol] : 0.03241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16373.376 E(kin)=2183.832 temperature=124.070 | | Etotal =-18557.208 grad(E)=19.535 E(BOND)=1294.953 E(ANGL)=829.831 | | E(DIHE)=2844.390 E(IMPR)=197.852 E(VDW )=1462.137 E(ELEC)=-25291.397 | | E(HARM)=0.000 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=96.839 | | 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 773861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16794.810 E(kin)=2236.118 temperature=127.041 | | Etotal =-19030.928 grad(E)=17.846 E(BOND)=1209.359 E(ANGL)=733.218 | | E(DIHE)=2835.573 E(IMPR)=172.486 E(VDW )=1489.361 E(ELEC)=-25582.423 | | E(HARM)=0.000 E(CDIH)=8.757 E(NCS )=0.000 E(NOE )=102.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16620.099 E(kin)=2252.003 temperature=127.943 | | Etotal =-18872.102 grad(E)=18.294 E(BOND)=1232.247 E(ANGL)=744.001 | | E(DIHE)=2843.405 E(IMPR)=172.631 E(VDW )=1460.632 E(ELEC)=-25426.774 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=93.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.708 E(kin)=27.532 temperature=1.564 | | Etotal =114.404 grad(E)=0.374 E(BOND)=25.232 E(ANGL)=27.006 | | E(DIHE)=3.078 E(IMPR)=6.414 E(VDW )=15.679 E(ELEC)=93.836 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16903.853 E(kin)=2219.239 temperature=126.082 | | Etotal =-19123.093 grad(E)=17.683 E(BOND)=1194.312 E(ANGL)=708.398 | | E(DIHE)=2834.310 E(IMPR)=160.589 E(VDW )=1599.392 E(ELEC)=-25726.978 | | E(HARM)=0.000 E(CDIH)=8.570 E(NCS )=0.000 E(NOE )=98.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16855.794 E(kin)=2213.157 temperature=125.737 | | Etotal =-19068.951 grad(E)=17.842 E(BOND)=1207.068 E(ANGL)=718.462 | | E(DIHE)=2833.958 E(IMPR)=163.244 E(VDW )=1535.386 E(ELEC)=-25632.686 | | E(HARM)=0.000 E(CDIH)=8.363 E(NCS )=0.000 E(NOE )=97.255 | | 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)=27.058 E(kin)=17.903 temperature=1.017 | | Etotal =30.352 grad(E)=0.170 E(BOND)=28.712 E(ANGL)=14.945 | | E(DIHE)=2.474 E(IMPR)=6.271 E(VDW )=26.906 E(ELEC)=49.420 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=7.085 | | 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)=-16737.946 E(kin)=2232.580 temperature=126.840 | | Etotal =-18970.526 grad(E)=18.068 E(BOND)=1219.658 E(ANGL)=731.231 | | E(DIHE)=2838.682 E(IMPR)=167.937 E(VDW )=1498.009 E(ELEC)=-25529.730 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=95.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.695 E(kin)=30.274 temperature=1.720 | | Etotal =129.198 grad(E)=0.368 E(BOND)=29.816 E(ANGL)=25.286 | | E(DIHE)=5.487 E(IMPR)=7.890 E(VDW )=43.381 E(ELEC)=127.372 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16926.528 E(kin)=2233.189 temperature=126.875 | | Etotal =-19159.717 grad(E)=17.614 E(BOND)=1158.297 E(ANGL)=692.433 | | E(DIHE)=2849.151 E(IMPR)=154.098 E(VDW )=1644.227 E(ELEC)=-25749.811 | | E(HARM)=0.000 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=83.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16929.098 E(kin)=2203.291 temperature=125.176 | | Etotal =-19132.388 grad(E)=17.711 E(BOND)=1204.792 E(ANGL)=703.432 | | E(DIHE)=2838.496 E(IMPR)=163.513 E(VDW )=1626.792 E(ELEC)=-25768.361 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=91.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.035 E(kin)=16.894 temperature=0.960 | | Etotal =16.738 grad(E)=0.144 E(BOND)=28.366 E(ANGL)=13.566 | | E(DIHE)=6.505 E(IMPR)=6.413 E(VDW )=17.582 E(ELEC)=32.856 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=3.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16801.663 E(kin)=2222.817 temperature=126.285 | | Etotal =-19024.480 grad(E)=17.949 E(BOND)=1214.702 E(ANGL)=721.965 | | E(DIHE)=2838.620 E(IMPR)=166.462 E(VDW )=1540.937 E(ELEC)=-25609.274 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=94.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.962 E(kin)=29.947 temperature=1.701 | | Etotal =130.551 grad(E)=0.354 E(BOND)=30.166 E(ANGL)=25.678 | | E(DIHE)=5.847 E(IMPR)=7.718 E(VDW )=71.016 E(ELEC)=154.370 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=5.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16908.230 E(kin)=2184.685 temperature=124.119 | | Etotal =-19092.914 grad(E)=18.000 E(BOND)=1186.359 E(ANGL)=720.967 | | E(DIHE)=2837.504 E(IMPR)=167.016 E(VDW )=1568.774 E(ELEC)=-25674.834 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=94.407 | | 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)=-16930.518 E(kin)=2197.246 temperature=124.833 | | Etotal =-19127.765 grad(E)=17.712 E(BOND)=1201.973 E(ANGL)=708.841 | | E(DIHE)=2846.804 E(IMPR)=160.680 E(VDW )=1572.568 E(ELEC)=-25723.076 | | E(HARM)=0.000 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=96.691 | | 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)=9.203 E(kin)=13.858 temperature=0.787 | | Etotal =18.095 grad(E)=0.159 E(BOND)=23.502 E(ANGL)=13.882 | | E(DIHE)=3.802 E(IMPR)=6.156 E(VDW )=22.752 E(ELEC)=35.476 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16833.877 E(kin)=2216.424 temperature=125.922 | | Etotal =-19050.301 grad(E)=17.890 E(BOND)=1211.520 E(ANGL)=718.684 | | E(DIHE)=2840.666 E(IMPR)=165.017 E(VDW )=1548.844 E(ELEC)=-25637.724 | | E(HARM)=0.000 E(CDIH)=7.819 E(NCS )=0.000 E(NOE )=94.873 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.016 E(kin)=29.038 temperature=1.650 | | Etotal =121.921 grad(E)=0.333 E(BOND)=29.171 E(ANGL)=23.979 | | E(DIHE)=6.466 E(IMPR)=7.773 E(VDW )=64.027 E(ELEC)=143.581 | | E(HARM)=0.000 E(CDIH)=1.384 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.00558 0.01289 -0.00784 ang. mom. [amu A/ps] : 9287.75272 59129.55621 -66384.31236 kin. ener. [Kcal/mol] : 0.09125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17288.808 E(kin)=1781.568 temperature=101.217 | | Etotal =-19070.376 grad(E)=18.115 E(BOND)=1186.359 E(ANGL)=743.506 | | E(DIHE)=2837.504 E(IMPR)=167.016 E(VDW )=1568.774 E(ELEC)=-25674.834 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=94.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17800.596 E(kin)=1807.735 temperature=102.703 | | Etotal =-19608.331 grad(E)=16.141 E(BOND)=1085.770 E(ANGL)=605.534 | | E(DIHE)=2846.345 E(IMPR)=145.827 E(VDW )=1638.440 E(ELEC)=-26022.906 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=84.700 | | 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)=-17599.360 E(kin)=1822.727 temperature=103.555 | | Etotal =-19422.087 grad(E)=16.677 E(BOND)=1136.137 E(ANGL)=648.386 | | E(DIHE)=2846.781 E(IMPR)=146.716 E(VDW )=1581.371 E(ELEC)=-25886.680 | | E(HARM)=0.000 E(CDIH)=7.955 E(NCS )=0.000 E(NOE )=97.246 | | 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)=155.248 E(kin)=29.245 temperature=1.661 | | Etotal =134.469 grad(E)=0.419 E(BOND)=27.940 E(ANGL)=34.007 | | E(DIHE)=3.679 E(IMPR)=7.490 E(VDW )=19.088 E(ELEC)=101.309 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=4.552 | | 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 778310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17886.507 E(kin)=1766.382 temperature=100.354 | | Etotal =-19652.888 grad(E)=15.998 E(BOND)=1096.517 E(ANGL)=607.782 | | E(DIHE)=2841.661 E(IMPR)=145.626 E(VDW )=1742.397 E(ELEC)=-26192.310 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=98.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17862.805 E(kin)=1769.484 temperature=100.530 | | Etotal =-19632.289 grad(E)=16.117 E(BOND)=1114.686 E(ANGL)=608.710 | | E(DIHE)=2841.300 E(IMPR)=140.830 E(VDW )=1726.300 E(ELEC)=-26164.564 | | E(HARM)=0.000 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=92.544 | | 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)=22.064 E(kin)=17.116 temperature=0.972 | | Etotal =20.941 grad(E)=0.152 E(BOND)=20.827 E(ANGL)=13.113 | | E(DIHE)=5.138 E(IMPR)=5.000 E(VDW )=31.773 E(ELEC)=54.193 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=5.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17731.082 E(kin)=1796.106 temperature=102.043 | | Etotal =-19527.188 grad(E)=16.397 E(BOND)=1125.412 E(ANGL)=628.548 | | E(DIHE)=2844.041 E(IMPR)=143.773 E(VDW )=1653.836 E(ELEC)=-26025.622 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=94.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.178 E(kin)=35.816 temperature=2.035 | | Etotal =142.501 grad(E)=0.422 E(BOND)=26.875 E(ANGL)=32.523 | | E(DIHE)=5.242 E(IMPR)=7.015 E(VDW )=77.059 E(ELEC)=160.951 | | E(HARM)=0.000 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17877.904 E(kin)=1780.759 temperature=101.171 | | Etotal =-19658.663 grad(E)=16.035 E(BOND)=1080.252 E(ANGL)=641.231 | | E(DIHE)=2840.168 E(IMPR)=151.033 E(VDW )=1689.165 E(ELEC)=-26159.369 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=91.182 | | 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)=-17889.797 E(kin)=1759.557 temperature=99.966 | | Etotal =-19649.355 grad(E)=16.067 E(BOND)=1105.853 E(ANGL)=617.119 | | E(DIHE)=2836.372 E(IMPR)=141.139 E(VDW )=1715.974 E(ELEC)=-26168.031 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=94.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.310 E(kin)=11.377 temperature=0.646 | | Etotal =12.061 grad(E)=0.089 E(BOND)=22.568 E(ANGL)=15.334 | | E(DIHE)=3.809 E(IMPR)=4.571 E(VDW )=16.724 E(ELEC)=30.553 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17783.987 E(kin)=1783.923 temperature=101.350 | | Etotal =-19567.910 grad(E)=16.287 E(BOND)=1118.892 E(ANGL)=624.738 | | E(DIHE)=2841.484 E(IMPR)=142.895 E(VDW )=1674.549 E(ELEC)=-26073.092 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=94.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.282 E(kin)=34.572 temperature=1.964 | | Etotal =130.010 grad(E)=0.381 E(BOND)=27.134 E(ANGL)=28.506 | | E(DIHE)=6.018 E(IMPR)=6.428 E(VDW )=70.071 E(ELEC)=148.620 | | E(HARM)=0.000 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=4.957 | | 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 779643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17873.208 E(kin)=1736.748 temperature=98.670 | | Etotal =-19609.957 grad(E)=16.291 E(BOND)=1088.661 E(ANGL)=635.244 | | E(DIHE)=2842.066 E(IMPR)=147.033 E(VDW )=1648.375 E(ELEC)=-26069.791 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=91.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17888.512 E(kin)=1758.969 temperature=99.933 | | Etotal =-19647.482 grad(E)=16.080 E(BOND)=1101.288 E(ANGL)=611.811 | | E(DIHE)=2838.557 E(IMPR)=143.033 E(VDW )=1660.006 E(ELEC)=-26100.975 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=91.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.631 E(kin)=11.723 temperature=0.666 | | Etotal =14.468 grad(E)=0.126 E(BOND)=23.871 E(ANGL)=14.380 | | E(DIHE)=2.353 E(IMPR)=5.654 E(VDW )=26.646 E(ELEC)=46.858 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=2.172 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17810.119 E(kin)=1777.684 temperature=100.996 | | Etotal =-19587.803 grad(E)=16.235 E(BOND)=1114.491 E(ANGL)=621.507 | | E(DIHE)=2840.753 E(IMPR)=142.930 E(VDW )=1670.913 E(ELEC)=-26080.063 | | E(HARM)=0.000 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=93.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.228 E(kin)=32.365 temperature=1.839 | | Etotal =117.968 grad(E)=0.348 E(BOND)=27.437 E(ANGL)=26.315 | | E(DIHE)=5.492 E(IMPR)=6.244 E(VDW )=62.447 E(ELEC)=131.380 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=4.668 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00051 0.00100 -0.00408 ang. mom. [amu A/ps] : 80343.65816-103613.65719 -4959.19314 kin. ener. [Kcal/mol] : 0.00630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18290.905 E(kin)=1319.052 temperature=74.940 | | Etotal =-19609.957 grad(E)=16.291 E(BOND)=1088.661 E(ANGL)=635.244 | | E(DIHE)=2842.066 E(IMPR)=147.033 E(VDW )=1648.375 E(ELEC)=-26069.791 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=91.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18784.247 E(kin)=1335.692 temperature=75.885 | | Etotal =-20119.939 grad(E)=14.002 E(BOND)=973.060 E(ANGL)=532.204 | | E(DIHE)=2835.261 E(IMPR)=122.932 E(VDW )=1666.702 E(ELEC)=-26350.633 | | E(HARM)=0.000 E(CDIH)=8.016 E(NCS )=0.000 E(NOE )=92.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18602.433 E(kin)=1380.086 temperature=78.407 | | Etotal =-19982.518 grad(E)=14.345 E(BOND)=1017.258 E(ANGL)=544.829 | | E(DIHE)=2834.613 E(IMPR)=128.707 E(VDW )=1631.422 E(ELEC)=-26238.357 | | E(HARM)=0.000 E(CDIH)=7.476 E(NCS )=0.000 E(NOE )=91.534 | | 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)=151.128 E(kin)=34.741 temperature=1.974 | | Etotal =126.187 grad(E)=0.511 E(BOND)=24.596 E(ANGL)=23.809 | | E(DIHE)=3.103 E(IMPR)=5.373 E(VDW )=14.115 E(ELEC)=90.464 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=2.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18881.886 E(kin)=1315.829 temperature=74.756 | | Etotal =-20197.715 grad(E)=13.568 E(BOND)=984.671 E(ANGL)=496.323 | | E(DIHE)=2832.752 E(IMPR)=122.452 E(VDW )=1745.274 E(ELEC)=-26475.607 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=90.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18833.888 E(kin)=1331.311 temperature=75.636 | | Etotal =-20165.199 grad(E)=13.766 E(BOND)=998.162 E(ANGL)=518.274 | | E(DIHE)=2829.555 E(IMPR)=123.073 E(VDW )=1727.536 E(ELEC)=-26462.547 | | E(HARM)=0.000 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=93.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.343 E(kin)=16.586 temperature=0.942 | | Etotal =35.195 grad(E)=0.281 E(BOND)=15.837 E(ANGL)=14.567 | | E(DIHE)=2.645 E(IMPR)=2.841 E(VDW )=22.903 E(ELEC)=44.834 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=2.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18718.160 E(kin)=1355.699 temperature=77.022 | | Etotal =-20073.859 grad(E)=14.055 E(BOND)=1007.710 E(ANGL)=531.551 | | E(DIHE)=2832.084 E(IMPR)=125.890 E(VDW )=1679.479 E(ELEC)=-26350.452 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=92.475 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.072 E(kin)=36.548 temperature=2.076 | | Etotal =130.092 grad(E)=0.504 E(BOND)=22.783 E(ANGL)=23.787 | | E(DIHE)=3.835 E(IMPR)=5.139 E(VDW )=51.685 E(ELEC)=132.899 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=2.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18863.674 E(kin)=1337.195 temperature=75.970 | | Etotal =-20200.869 grad(E)=13.486 E(BOND)=976.302 E(ANGL)=500.009 | | E(DIHE)=2844.747 E(IMPR)=113.419 E(VDW )=1739.896 E(ELEC)=-26469.534 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=89.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18873.220 E(kin)=1318.368 temperature=74.901 | | Etotal =-20191.587 grad(E)=13.670 E(BOND)=999.928 E(ANGL)=507.595 | | E(DIHE)=2838.671 E(IMPR)=114.624 E(VDW )=1765.548 E(ELEC)=-26516.857 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=92.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.876 E(kin)=12.146 temperature=0.690 | | Etotal =15.275 grad(E)=0.165 E(BOND)=14.126 E(ANGL)=10.817 | | E(DIHE)=4.542 E(IMPR)=3.496 E(VDW )=12.837 E(ELEC)=21.988 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=4.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18769.847 E(kin)=1343.255 temperature=76.315 | | Etotal =-20113.102 grad(E)=13.927 E(BOND)=1005.116 E(ANGL)=523.566 | | E(DIHE)=2834.280 E(IMPR)=122.135 E(VDW )=1708.169 E(ELEC)=-26405.920 | | E(HARM)=0.000 E(CDIH)=6.917 E(NCS )=0.000 E(NOE )=92.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.147 E(kin)=35.346 temperature=2.008 | | Etotal =120.168 grad(E)=0.460 E(BOND)=20.640 E(ANGL)=23.318 | | E(DIHE)=5.131 E(IMPR)=7.063 E(VDW )=59.009 E(ELEC)=134.497 | | E(HARM)=0.000 E(CDIH)=1.082 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 781966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18841.720 E(kin)=1301.629 temperature=73.950 | | Etotal =-20143.348 grad(E)=13.985 E(BOND)=1008.728 E(ANGL)=546.321 | | E(DIHE)=2837.144 E(IMPR)=126.586 E(VDW )=1766.876 E(ELEC)=-26521.276 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=87.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18851.778 E(kin)=1317.004 temperature=74.823 | | Etotal =-20168.781 grad(E)=13.723 E(BOND)=998.200 E(ANGL)=517.810 | | E(DIHE)=2840.140 E(IMPR)=117.642 E(VDW )=1737.094 E(ELEC)=-26478.905 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=93.513 | | 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)=10.240 E(kin)=10.565 temperature=0.600 | | Etotal =14.080 grad(E)=0.147 E(BOND)=13.673 E(ANGL)=15.330 | | E(DIHE)=2.114 E(IMPR)=4.144 E(VDW )=13.492 E(ELEC)=27.257 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=2.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18790.329 E(kin)=1336.692 temperature=75.942 | | Etotal =-20127.022 grad(E)=13.876 E(BOND)=1003.387 E(ANGL)=522.127 | | E(DIHE)=2835.745 E(IMPR)=121.012 E(VDW )=1715.400 E(ELEC)=-26424.167 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=92.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.046 E(kin)=33.078 temperature=1.879 | | Etotal =107.057 grad(E)=0.414 E(BOND)=19.370 E(ANGL)=21.743 | | E(DIHE)=5.225 E(IMPR)=6.744 E(VDW )=53.046 E(ELEC)=121.456 | | E(HARM)=0.000 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=3.468 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00751 0.00020 -0.00983 ang. mom. [amu A/ps] : 55061.41657 23697.10573 -13853.76116 kin. ener. [Kcal/mol] : 0.05399 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19272.907 E(kin)=870.441 temperature=49.453 | | Etotal =-20143.348 grad(E)=13.985 E(BOND)=1008.728 E(ANGL)=546.321 | | E(DIHE)=2837.144 E(IMPR)=126.586 E(VDW )=1766.876 E(ELEC)=-26521.276 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=87.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19754.694 E(kin)=898.725 temperature=51.059 | | Etotal =-20653.419 grad(E)=11.295 E(BOND)=877.606 E(ANGL)=428.387 | | E(DIHE)=2832.410 E(IMPR)=99.579 E(VDW )=1779.796 E(ELEC)=-26767.160 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=90.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19574.852 E(kin)=938.761 temperature=53.334 | | Etotal =-20513.613 grad(E)=11.903 E(BOND)=914.192 E(ANGL)=447.997 | | E(DIHE)=2835.717 E(IMPR)=105.274 E(VDW )=1724.145 E(ELEC)=-26636.823 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=90.263 | | 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)=149.069 E(kin)=32.170 temperature=1.828 | | Etotal =124.413 grad(E)=0.523 E(BOND)=20.318 E(ANGL)=25.422 | | E(DIHE)=4.795 E(IMPR)=5.604 E(VDW )=29.435 E(ELEC)=82.075 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=1.631 | | 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 784024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19814.898 E(kin)=885.423 temperature=50.304 | | Etotal =-20700.321 grad(E)=11.079 E(BOND)=885.734 E(ANGL)=403.722 | | E(DIHE)=2830.249 E(IMPR)=97.881 E(VDW )=1832.371 E(ELEC)=-26846.521 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=89.945 | | 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)=-19781.931 E(kin)=886.969 temperature=50.392 | | Etotal =-20668.900 grad(E)=11.288 E(BOND)=896.279 E(ANGL)=420.776 | | E(DIHE)=2828.371 E(IMPR)=98.233 E(VDW )=1816.611 E(ELEC)=-26826.454 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=91.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.672 E(kin)=10.040 temperature=0.570 | | Etotal =20.487 grad(E)=0.154 E(BOND)=10.808 E(ANGL)=9.113 | | E(DIHE)=3.228 E(IMPR)=2.694 E(VDW )=10.793 E(ELEC)=19.248 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=4.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19678.392 E(kin)=912.865 temperature=51.863 | | Etotal =-20591.256 grad(E)=11.596 E(BOND)=905.235 E(ANGL)=434.386 | | E(DIHE)=2832.044 E(IMPR)=101.753 E(VDW )=1770.378 E(ELEC)=-26731.638 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=90.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.223 E(kin)=35.192 temperature=1.999 | | Etotal =118.227 grad(E)=0.493 E(BOND)=18.575 E(ANGL)=23.450 | | E(DIHE)=5.495 E(IMPR)=5.632 E(VDW )=51.273 E(ELEC)=111.997 | | E(HARM)=0.000 E(CDIH)=0.794 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 | ------------------------------------------------------------------------------- NBONDS: found 784680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19794.035 E(kin)=880.655 temperature=50.033 | | Etotal =-20674.690 grad(E)=11.336 E(BOND)=876.992 E(ANGL)=419.350 | | E(DIHE)=2829.545 E(IMPR)=105.319 E(VDW )=1840.887 E(ELEC)=-26842.735 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=89.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19810.476 E(kin)=877.632 temperature=49.861 | | Etotal =-20688.108 grad(E)=11.208 E(BOND)=893.811 E(ANGL)=422.550 | | E(DIHE)=2828.710 E(IMPR)=101.045 E(VDW )=1839.374 E(ELEC)=-26870.048 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=90.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.260 E(kin)=7.219 temperature=0.410 | | Etotal =11.044 grad(E)=0.089 E(BOND)=7.833 E(ANGL)=6.789 | | E(DIHE)=2.086 E(IMPR)=2.235 E(VDW )=5.065 E(ELEC)=12.682 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=0.978 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19722.420 E(kin)=901.121 temperature=51.196 | | Etotal =-20623.540 grad(E)=11.466 E(BOND)=901.427 E(ANGL)=430.441 | | E(DIHE)=2830.933 E(IMPR)=101.517 E(VDW )=1793.377 E(ELEC)=-26777.775 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=90.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.166 E(kin)=33.449 temperature=1.900 | | Etotal =106.975 grad(E)=0.445 E(BOND)=16.718 E(ANGL)=20.325 | | E(DIHE)=4.904 E(IMPR)=4.788 E(VDW )=53.095 E(ELEC)=112.574 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=2.750 | | 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 785546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19768.693 E(kin)=868.985 temperature=49.370 | | Etotal =-20637.678 grad(E)=11.466 E(BOND)=893.359 E(ANGL)=436.466 | | E(DIHE)=2831.575 E(IMPR)=101.567 E(VDW )=1794.666 E(ELEC)=-26791.514 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=90.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19783.230 E(kin)=876.828 temperature=49.815 | | Etotal =-20660.058 grad(E)=11.284 E(BOND)=896.823 E(ANGL)=428.325 | | E(DIHE)=2826.262 E(IMPR)=99.911 E(VDW )=1823.024 E(ELEC)=-26831.052 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=91.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.722 E(kin)=6.575 temperature=0.374 | | Etotal =10.455 grad(E)=0.117 E(BOND)=8.176 E(ANGL)=6.386 | | E(DIHE)=2.552 E(IMPR)=2.574 E(VDW )=8.639 E(ELEC)=14.874 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=1.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19737.622 E(kin)=895.047 temperature=50.851 | | Etotal =-20632.670 grad(E)=11.421 E(BOND)=900.276 E(ANGL)=429.912 | | E(DIHE)=2829.765 E(IMPR)=101.116 E(VDW )=1800.789 E(ELEC)=-26791.094 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=90.749 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.889 E(kin)=30.994 temperature=1.761 | | Etotal =94.128 grad(E)=0.398 E(BOND)=15.176 E(ANGL)=17.913 | | E(DIHE)=4.874 E(IMPR)=4.397 E(VDW )=47.935 E(ELEC)=100.460 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=2.567 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : -0.00792 0.00656 -0.00093 ang. mom. [amu A/ps] : -35029.10964 17309.74129 27970.40728 kin. ener. [Kcal/mol] : 0.03762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20197.508 E(kin)=440.170 temperature=25.007 | | Etotal =-20637.678 grad(E)=11.466 E(BOND)=893.359 E(ANGL)=436.466 | | E(DIHE)=2831.575 E(IMPR)=101.567 E(VDW )=1794.666 E(ELEC)=-26791.514 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=90.487 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20674.652 E(kin)=458.089 temperature=26.025 | | Etotal =-21132.741 grad(E)=8.021 E(BOND)=782.360 E(ANGL)=328.140 | | E(DIHE)=2824.599 E(IMPR)=81.195 E(VDW )=1853.179 E(ELEC)=-27093.849 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=87.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20505.669 E(kin)=498.179 temperature=28.303 | | Etotal =-21003.847 grad(E)=8.711 E(BOND)=807.023 E(ANGL)=352.894 | | E(DIHE)=2824.254 E(IMPR)=80.583 E(VDW )=1801.742 E(ELEC)=-26964.426 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=89.383 | | 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)=144.779 E(kin)=34.615 temperature=1.967 | | Etotal =116.741 grad(E)=0.718 E(BOND)=18.363 E(ANGL)=22.858 | | E(DIHE)=2.183 E(IMPR)=4.909 E(VDW )=24.339 E(ELEC)=93.437 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=1.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20740.915 E(kin)=440.688 temperature=25.037 | | Etotal =-21181.604 grad(E)=7.683 E(BOND)=788.405 E(ANGL)=317.961 | | E(DIHE)=2825.631 E(IMPR)=73.450 E(VDW )=1895.140 E(ELEC)=-27174.817 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=88.292 | | 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)=-20714.643 E(kin)=447.635 temperature=25.432 | | Etotal =-21162.278 grad(E)=7.844 E(BOND)=788.221 E(ANGL)=328.365 | | E(DIHE)=2826.039 E(IMPR)=76.317 E(VDW )=1887.677 E(ELEC)=-27163.279 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=89.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.703 E(kin)=8.375 temperature=0.476 | | Etotal =18.156 grad(E)=0.241 E(BOND)=6.962 E(ANGL)=6.123 | | E(DIHE)=1.412 E(IMPR)=1.944 E(VDW )=14.465 E(ELEC)=26.266 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=1.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20610.156 E(kin)=472.907 temperature=26.867 | | Etotal =-21083.063 grad(E)=8.278 E(BOND)=797.622 E(ANGL)=340.629 | | E(DIHE)=2825.147 E(IMPR)=78.450 E(VDW )=1844.710 E(ELEC)=-27063.853 | | E(HARM)=0.000 E(CDIH)=5.007 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 100 steps ----------------------- | E(kin)+E(total)=146.877 E(kin)=35.677 temperature=2.027 | | Etotal =115.127 grad(E)=0.689 E(BOND)=16.770 E(ANGL)=20.746 | | E(DIHE)=2.044 E(IMPR)=4.299 E(VDW )=47.402 E(ELEC)=120.813 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=1.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20733.539 E(kin)=444.640 temperature=25.261 | | Etotal =-21178.180 grad(E)=7.682 E(BOND)=782.549 E(ANGL)=328.205 | | E(DIHE)=2827.190 E(IMPR)=72.885 E(VDW )=1879.305 E(ELEC)=-27162.503 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=90.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20744.427 E(kin)=439.239 temperature=24.955 | | Etotal =-21183.666 grad(E)=7.719 E(BOND)=784.353 E(ANGL)=322.017 | | E(DIHE)=2823.849 E(IMPR)=73.720 E(VDW )=1892.124 E(ELEC)=-27174.230 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=89.771 | | 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)=4.555 E(kin)=6.341 temperature=0.360 | | Etotal =8.271 grad(E)=0.133 E(BOND)=5.869 E(ANGL)=4.431 | | E(DIHE)=3.133 E(IMPR)=1.191 E(VDW )=3.581 E(ELEC)=8.313 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=2.375 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20654.913 E(kin)=461.684 temperature=26.230 | | Etotal =-21116.597 grad(E)=8.091 E(BOND)=793.199 E(ANGL)=334.425 | | E(DIHE)=2824.714 E(IMPR)=76.873 E(VDW )=1860.514 E(ELEC)=-27100.645 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=89.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.629 E(kin)=33.374 temperature=1.896 | | Etotal =105.395 grad(E)=0.626 E(BOND)=15.430 E(ANGL)=19.247 | | E(DIHE)=2.536 E(IMPR)=4.215 E(VDW )=44.742 E(ELEC)=111.629 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.631 | | 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 787405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20704.588 E(kin)=423.879 temperature=24.082 | | Etotal =-21128.466 grad(E)=8.141 E(BOND)=798.871 E(ANGL)=343.993 | | E(DIHE)=2831.047 E(IMPR)=77.690 E(VDW )=1876.174 E(ELEC)=-27150.735 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=89.622 | | 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)=-20725.337 E(kin)=436.203 temperature=24.782 | | Etotal =-21161.539 grad(E)=7.803 E(BOND)=786.107 E(ANGL)=325.892 | | E(DIHE)=2830.949 E(IMPR)=76.017 E(VDW )=1860.705 E(ELEC)=-27134.520 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=88.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.354 E(kin)=4.700 temperature=0.267 | | Etotal =11.868 grad(E)=0.101 E(BOND)=4.918 E(ANGL)=7.022 | | E(DIHE)=2.484 E(IMPR)=1.993 E(VDW )=12.622 E(ELEC)=11.536 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=1.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20672.519 E(kin)=455.314 temperature=25.868 | | Etotal =-21127.833 grad(E)=8.019 E(BOND)=791.426 E(ANGL)=332.292 | | E(DIHE)=2826.273 E(IMPR)=76.659 E(VDW )=1860.562 E(ELEC)=-27109.114 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=89.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.424 E(kin)=31.027 temperature=1.763 | | Etotal =93.514 grad(E)=0.558 E(BOND)=13.930 E(ANGL)=17.430 | | E(DIHE)=3.695 E(IMPR)=3.802 E(VDW )=39.258 E(ELEC)=97.950 | | E(HARM)=0.000 E(CDIH)=0.707 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23751 32.35708 21.95329 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21128.466 grad(E)=8.141 E(BOND)=798.871 E(ANGL)=343.993 | | E(DIHE)=2831.047 E(IMPR)=77.690 E(VDW )=1876.174 E(ELEC)=-27150.735 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=89.622 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21136.488 grad(E)=7.903 E(BOND)=794.989 E(ANGL)=340.481 | | E(DIHE)=2831.021 E(IMPR)=77.006 E(VDW )=1876.067 E(ELEC)=-27150.533 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=89.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21197.896 grad(E)=5.875 E(BOND)=764.244 E(ANGL)=313.987 | | E(DIHE)=2830.839 E(IMPR)=72.151 E(VDW )=1875.181 E(ELEC)=-27148.714 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=89.598 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21266.657 grad(E)=4.187 E(BOND)=719.222 E(ANGL)=288.238 | | E(DIHE)=2830.798 E(IMPR)=70.675 E(VDW )=1873.482 E(ELEC)=-27143.887 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=89.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21297.052 grad(E)=5.252 E(BOND)=695.772 E(ANGL)=280.278 | | E(DIHE)=2830.933 E(IMPR)=74.543 E(VDW )=1871.163 E(ELEC)=-27143.864 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=89.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21297.939 grad(E)=4.456 E(BOND)=697.976 E(ANGL)=281.112 | | E(DIHE)=2830.891 E(IMPR)=70.267 E(VDW )=1871.472 E(ELEC)=-27143.867 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=89.248 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21330.007 grad(E)=2.713 E(BOND)=687.670 E(ANGL)=272.470 | | E(DIHE)=2831.264 E(IMPR)=63.012 E(VDW )=1868.419 E(ELEC)=-27146.321 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=88.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21330.027 grad(E)=2.780 E(BOND)=687.713 E(ANGL)=272.372 | | E(DIHE)=2831.277 E(IMPR)=63.182 E(VDW )=1868.348 E(ELEC)=-27146.384 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=88.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.875 grad(E)=2.057 E(BOND)=685.534 E(ANGL)=268.599 | | E(DIHE)=2830.848 E(IMPR)=60.211 E(VDW )=1866.188 E(ELEC)=-27149.492 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=88.441 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21345.425 grad(E)=2.451 E(BOND)=685.606 E(ANGL)=268.119 | | E(DIHE)=2830.789 E(IMPR)=61.366 E(VDW )=1865.707 E(ELEC)=-27150.217 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=88.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21359.159 grad(E)=2.846 E(BOND)=682.941 E(ANGL)=264.169 | | E(DIHE)=2830.576 E(IMPR)=61.989 E(VDW )=1862.814 E(ELEC)=-27154.664 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=88.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21359.463 grad(E)=3.309 E(BOND)=682.941 E(ANGL)=263.746 | | E(DIHE)=2830.544 E(IMPR)=63.398 E(VDW )=1862.341 E(ELEC)=-27155.430 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=88.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-21376.311 grad(E)=1.939 E(BOND)=683.313 E(ANGL)=260.828 | | E(DIHE)=2830.634 E(IMPR)=59.045 E(VDW )=1858.640 E(ELEC)=-27161.376 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=87.929 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21377.014 grad(E)=2.279 E(BOND)=684.321 E(ANGL)=260.650 | | E(DIHE)=2830.677 E(IMPR)=59.890 E(VDW )=1857.785 E(ELEC)=-27162.859 | | E(HARM)=0.000 E(CDIH)=4.629 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21389.582 grad(E)=1.666 E(BOND)=682.944 E(ANGL)=257.748 | | E(DIHE)=2830.954 E(IMPR)=58.666 E(VDW )=1855.250 E(ELEC)=-27167.281 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=87.900 | | 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= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-21394.013 grad(E)=2.434 E(BOND)=684.797 E(ANGL)=256.650 | | E(DIHE)=2831.319 E(IMPR)=60.312 E(VDW )=1852.849 E(ELEC)=-27171.861 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=87.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21408.326 grad(E)=3.558 E(BOND)=686.141 E(ANGL)=254.171 | | E(DIHE)=2831.462 E(IMPR)=63.408 E(VDW )=1847.966 E(ELEC)=-27183.506 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=88.087 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21408.692 grad(E)=3.055 E(BOND)=685.516 E(ANGL)=254.189 | | E(DIHE)=2831.432 E(IMPR)=61.532 E(VDW )=1848.566 E(ELEC)=-27181.926 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=88.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21425.084 grad(E)=2.202 E(BOND)=686.267 E(ANGL)=254.052 | | E(DIHE)=2831.401 E(IMPR)=59.099 E(VDW )=1844.760 E(ELEC)=-27193.025 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=88.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21425.312 grad(E)=2.460 E(BOND)=686.812 E(ANGL)=254.396 | | E(DIHE)=2831.407 E(IMPR)=59.809 E(VDW )=1844.323 E(ELEC)=-27194.493 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=88.243 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21439.227 grad(E)=1.791 E(BOND)=685.889 E(ANGL)=253.327 | | E(DIHE)=2831.313 E(IMPR)=58.544 E(VDW )=1841.842 E(ELEC)=-27202.289 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=88.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21440.509 grad(E)=2.313 E(BOND)=686.935 E(ANGL)=253.517 | | E(DIHE)=2831.299 E(IMPR)=60.143 E(VDW )=1840.991 E(ELEC)=-27205.469 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=88.343 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21446.577 grad(E)=3.135 E(BOND)=689.647 E(ANGL)=251.679 | | E(DIHE)=2831.628 E(IMPR)=63.083 E(VDW )=1838.515 E(ELEC)=-27213.030 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=88.400 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21449.180 grad(E)=1.855 E(BOND)=687.566 E(ANGL)=251.767 | | E(DIHE)=2831.497 E(IMPR)=59.163 E(VDW )=1839.279 E(ELEC)=-27210.362 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=88.374 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21455.896 grad(E)=1.437 E(BOND)=686.865 E(ANGL)=250.193 | | E(DIHE)=2831.435 E(IMPR)=57.909 E(VDW )=1838.238 E(ELEC)=-27212.477 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=88.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21456.187 grad(E)=1.741 E(BOND)=687.049 E(ANGL)=250.007 | | E(DIHE)=2831.427 E(IMPR)=58.386 E(VDW )=1838.004 E(ELEC)=-27213.016 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=88.372 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21462.696 grad(E)=2.118 E(BOND)=685.533 E(ANGL)=248.971 | | E(DIHE)=2831.152 E(IMPR)=58.561 E(VDW )=1836.990 E(ELEC)=-27215.885 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=88.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21462.716 grad(E)=2.240 E(BOND)=685.509 E(ANGL)=248.953 | | E(DIHE)=2831.137 E(IMPR)=58.812 E(VDW )=1836.939 E(ELEC)=-27216.053 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=88.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21471.176 grad(E)=1.425 E(BOND)=684.250 E(ANGL)=248.840 | | E(DIHE)=2830.803 E(IMPR)=56.946 E(VDW )=1836.148 E(ELEC)=-27220.035 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=88.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21471.987 grad(E)=1.792 E(BOND)=684.360 E(ANGL)=249.257 | | E(DIHE)=2830.679 E(IMPR)=57.666 E(VDW )=1835.912 E(ELEC)=-27221.705 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=88.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21480.182 grad(E)=1.174 E(BOND)=683.033 E(ANGL)=248.964 | | E(DIHE)=2830.177 E(IMPR)=56.906 E(VDW )=1835.821 E(ELEC)=-27226.445 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=87.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21481.573 grad(E)=1.542 E(BOND)=683.546 E(ANGL)=249.544 | | E(DIHE)=2829.892 E(IMPR)=57.746 E(VDW )=1835.907 E(ELEC)=-27229.354 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=87.790 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21484.044 grad(E)=2.852 E(BOND)=683.267 E(ANGL)=248.768 | | E(DIHE)=2829.443 E(IMPR)=61.151 E(VDW )=1836.336 E(ELEC)=-27234.035 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=87.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21485.859 grad(E)=1.619 E(BOND)=682.762 E(ANGL)=248.758 | | E(DIHE)=2829.608 E(IMPR)=58.035 E(VDW )=1836.118 E(ELEC)=-27232.193 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=87.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21490.759 grad(E)=1.195 E(BOND)=681.682 E(ANGL)=247.920 | | E(DIHE)=2829.299 E(IMPR)=57.276 E(VDW )=1836.441 E(ELEC)=-27234.551 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=87.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21490.863 grad(E)=1.369 E(BOND)=681.682 E(ANGL)=247.907 | | E(DIHE)=2829.252 E(IMPR)=57.524 E(VDW )=1836.511 E(ELEC)=-27234.944 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=87.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21496.442 grad(E)=1.065 E(BOND)=680.666 E(ANGL)=247.533 | | E(DIHE)=2828.919 E(IMPR)=57.068 E(VDW )=1836.814 E(ELEC)=-27238.535 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=87.647 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21499.094 grad(E)=1.676 E(BOND)=680.908 E(ANGL)=248.217 | | E(DIHE)=2828.530 E(IMPR)=58.045 E(VDW )=1837.390 E(ELEC)=-27243.215 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=87.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21499.932 grad(E)=3.650 E(BOND)=684.061 E(ANGL)=249.919 | | E(DIHE)=2827.926 E(IMPR)=63.451 E(VDW )=1838.846 E(ELEC)=-27255.055 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=87.656 | | 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= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-21503.428 grad(E)=1.754 E(BOND)=682.045 E(ANGL)=248.739 | | E(DIHE)=2828.190 E(IMPR)=58.038 E(VDW )=1838.074 E(ELEC)=-27249.465 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=87.659 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21508.898 grad(E)=1.167 E(BOND)=683.810 E(ANGL)=248.761 | | E(DIHE)=2828.016 E(IMPR)=57.066 E(VDW )=1839.052 E(ELEC)=-27256.504 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=87.583 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21509.301 grad(E)=1.452 E(BOND)=684.850 E(ANGL)=249.030 | | E(DIHE)=2827.970 E(IMPR)=57.488 E(VDW )=1839.447 E(ELEC)=-27258.994 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=87.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.517 grad(E)=1.097 E(BOND)=685.403 E(ANGL)=247.900 | | E(DIHE)=2828.065 E(IMPR)=56.653 E(VDW )=1840.629 E(ELEC)=-27263.990 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=87.452 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21515.022 grad(E)=1.433 E(BOND)=686.082 E(ANGL)=247.709 | | E(DIHE)=2828.139 E(IMPR)=57.148 E(VDW )=1841.181 E(ELEC)=-27266.088 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=87.410 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21518.746 grad(E)=2.148 E(BOND)=686.013 E(ANGL)=245.866 | | E(DIHE)=2828.036 E(IMPR)=58.536 E(VDW )=1843.140 E(ELEC)=-27270.943 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=87.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21519.205 grad(E)=1.574 E(BOND)=685.723 E(ANGL)=246.140 | | E(DIHE)=2828.055 E(IMPR)=57.361 E(VDW )=1842.619 E(ELEC)=-27269.742 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=87.294 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21523.307 grad(E)=1.172 E(BOND)=686.022 E(ANGL)=244.887 | | E(DIHE)=2827.618 E(IMPR)=56.909 E(VDW )=1844.293 E(ELEC)=-27273.570 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=87.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21523.308 grad(E)=1.150 E(BOND)=685.997 E(ANGL)=244.900 | | E(DIHE)=2827.625 E(IMPR)=56.872 E(VDW )=1844.260 E(ELEC)=-27273.498 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=87.193 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21526.609 grad(E)=0.818 E(BOND)=686.204 E(ANGL)=244.265 | | E(DIHE)=2827.555 E(IMPR)=56.363 E(VDW )=1845.306 E(ELEC)=-27276.840 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=87.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-21527.773 grad(E)=1.160 E(BOND)=687.249 E(ANGL)=244.125 | | E(DIHE)=2827.507 E(IMPR)=56.587 E(VDW )=1846.465 E(ELEC)=-27280.312 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=87.093 | | 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= 51 ------ stepsize= 0.0004 ----------------------- | Etotal =-21531.107 grad(E)=1.827 E(BOND)=686.867 E(ANGL)=243.454 | | E(DIHE)=2827.523 E(IMPR)=57.716 E(VDW )=1849.215 E(ELEC)=-27286.277 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=87.023 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21531.333 grad(E)=1.441 E(BOND)=686.757 E(ANGL)=243.462 | | E(DIHE)=2827.513 E(IMPR)=56.952 E(VDW )=1848.639 E(ELEC)=-27285.080 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=87.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21535.042 grad(E)=1.193 E(BOND)=685.624 E(ANGL)=242.958 | | E(DIHE)=2827.328 E(IMPR)=56.372 E(VDW )=1851.038 E(ELEC)=-27288.690 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=87.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21535.048 grad(E)=1.242 E(BOND)=685.613 E(ANGL)=242.960 | | E(DIHE)=2827.321 E(IMPR)=56.431 E(VDW )=1851.146 E(ELEC)=-27288.845 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=87.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21537.862 grad(E)=1.237 E(BOND)=684.084 E(ANGL)=242.245 | | E(DIHE)=2827.080 E(IMPR)=56.259 E(VDW )=1852.969 E(ELEC)=-27290.918 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=87.094 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21537.863 grad(E)=1.257 E(BOND)=684.068 E(ANGL)=242.239 | | E(DIHE)=2827.076 E(IMPR)=56.285 E(VDW )=1853.000 E(ELEC)=-27290.952 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=87.095 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21540.331 grad(E)=1.115 E(BOND)=683.275 E(ANGL)=241.726 | | E(DIHE)=2826.947 E(IMPR)=55.932 E(VDW )=1854.850 E(ELEC)=-27293.811 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=87.256 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21540.369 grad(E)=0.984 E(BOND)=683.292 E(ANGL)=241.738 | | E(DIHE)=2826.959 E(IMPR)=55.793 E(VDW )=1854.641 E(ELEC)=-27293.498 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=87.238 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21542.573 grad(E)=0.688 E(BOND)=683.458 E(ANGL)=241.422 | | E(DIHE)=2826.982 E(IMPR)=55.609 E(VDW )=1855.688 E(ELEC)=-27296.559 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=87.373 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21543.108 grad(E)=0.953 E(BOND)=683.950 E(ANGL)=241.394 | | E(DIHE)=2827.015 E(IMPR)=56.027 E(VDW )=1856.545 E(ELEC)=-27298.979 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=87.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21545.512 grad(E)=1.302 E(BOND)=685.168 E(ANGL)=241.132 | | E(DIHE)=2826.993 E(IMPR)=56.527 E(VDW )=1858.405 E(ELEC)=-27304.817 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=87.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21545.524 grad(E)=1.215 E(BOND)=685.050 E(ANGL)=241.123 | | E(DIHE)=2826.993 E(IMPR)=56.396 E(VDW )=1858.280 E(ELEC)=-27304.434 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=87.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21547.994 grad(E)=1.000 E(BOND)=686.365 E(ANGL)=240.866 | | E(DIHE)=2826.949 E(IMPR)=56.175 E(VDW )=1859.992 E(ELEC)=-27309.543 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=87.849 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21547.995 grad(E)=1.023 E(BOND)=686.407 E(ANGL)=240.868 | | E(DIHE)=2826.949 E(IMPR)=56.205 E(VDW )=1860.033 E(ELEC)=-27309.661 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=87.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21550.574 grad(E)=0.694 E(BOND)=686.456 E(ANGL)=240.270 | | E(DIHE)=2826.841 E(IMPR)=55.648 E(VDW )=1861.243 E(ELEC)=-27312.356 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=87.911 | | 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= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21551.259 grad(E)=0.945 E(BOND)=687.005 E(ANGL)=240.118 | | E(DIHE)=2826.767 E(IMPR)=55.694 E(VDW )=1862.316 E(ELEC)=-27314.627 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=87.967 | | 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= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-21552.849 grad(E)=1.699 E(BOND)=687.253 E(ANGL)=240.112 | | E(DIHE)=2826.543 E(IMPR)=56.754 E(VDW )=1864.499 E(ELEC)=-27319.356 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=87.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21553.201 grad(E)=1.159 E(BOND)=686.998 E(ANGL)=240.003 | | E(DIHE)=2826.603 E(IMPR)=55.946 E(VDW )=1863.829 E(ELEC)=-27317.947 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=87.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21555.138 grad(E)=0.890 E(BOND)=687.438 E(ANGL)=240.423 | | E(DIHE)=2826.496 E(IMPR)=55.632 E(VDW )=1865.389 E(ELEC)=-27321.772 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=87.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21555.138 grad(E)=0.888 E(BOND)=687.436 E(ANGL)=240.422 | | E(DIHE)=2826.496 E(IMPR)=55.630 E(VDW )=1865.386 E(ELEC)=-27321.763 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=87.927 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.914 grad(E)=0.651 E(BOND)=687.436 E(ANGL)=240.565 | | E(DIHE)=2826.436 E(IMPR)=55.357 E(VDW )=1866.335 E(ELEC)=-27324.233 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=87.849 | | 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-21557.721 grad(E)=0.948 E(BOND)=687.898 E(ANGL)=241.052 | | E(DIHE)=2826.388 E(IMPR)=55.553 E(VDW )=1867.584 E(ELEC)=-27327.353 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=87.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21559.011 grad(E)=1.590 E(BOND)=687.631 E(ANGL)=240.754 | | E(DIHE)=2826.275 E(IMPR)=56.608 E(VDW )=1869.879 E(ELEC)=-27331.188 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=87.571 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21559.441 grad(E)=1.012 E(BOND)=687.568 E(ANGL)=240.746 | | E(DIHE)=2826.306 E(IMPR)=55.693 E(VDW )=1869.095 E(ELEC)=-27329.913 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=87.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21561.316 grad(E)=0.794 E(BOND)=686.731 E(ANGL)=240.048 | | E(DIHE)=2826.415 E(IMPR)=55.601 E(VDW )=1870.689 E(ELEC)=-27331.694 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=87.516 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21561.331 grad(E)=0.867 E(BOND)=686.687 E(ANGL)=240.005 | | E(DIHE)=2826.428 E(IMPR)=55.686 E(VDW )=1870.852 E(ELEC)=-27331.870 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=87.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21563.219 grad(E)=0.612 E(BOND)=685.723 E(ANGL)=239.493 | | E(DIHE)=2826.384 E(IMPR)=55.505 E(VDW )=1872.364 E(ELEC)=-27333.467 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=87.441 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21563.485 grad(E)=0.818 E(BOND)=685.429 E(ANGL)=239.360 | | E(DIHE)=2826.375 E(IMPR)=55.737 E(VDW )=1873.205 E(ELEC)=-27334.329 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=87.408 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21565.026 grad(E)=1.106 E(BOND)=685.624 E(ANGL)=239.576 | | E(DIHE)=2826.388 E(IMPR)=55.886 E(VDW )=1875.592 E(ELEC)=-27338.907 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=87.358 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21565.084 grad(E)=0.920 E(BOND)=685.523 E(ANGL)=239.491 | | E(DIHE)=2826.384 E(IMPR)=55.695 E(VDW )=1875.202 E(ELEC)=-27338.173 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=87.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21566.535 grad(E)=0.898 E(BOND)=686.298 E(ANGL)=239.861 | | E(DIHE)=2826.426 E(IMPR)=55.449 E(VDW )=1877.238 E(ELEC)=-27342.724 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=87.354 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21566.548 grad(E)=0.818 E(BOND)=686.205 E(ANGL)=239.810 | | E(DIHE)=2826.421 E(IMPR)=55.387 E(VDW )=1877.063 E(ELEC)=-27342.339 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=87.354 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.928 grad(E)=0.766 E(BOND)=686.513 E(ANGL)=239.743 | | E(DIHE)=2826.305 E(IMPR)=55.295 E(VDW )=1878.581 E(ELEC)=-27345.267 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=87.367 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21567.985 grad(E)=0.932 E(BOND)=686.653 E(ANGL)=239.771 | | E(DIHE)=2826.279 E(IMPR)=55.431 E(VDW )=1878.963 E(ELEC)=-27345.990 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=87.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21569.397 grad(E)=0.794 E(BOND)=686.972 E(ANGL)=239.626 | | E(DIHE)=2825.988 E(IMPR)=55.168 E(VDW )=1880.983 E(ELEC)=-27349.055 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=87.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21569.397 grad(E)=0.782 E(BOND)=686.962 E(ANGL)=239.625 | | E(DIHE)=2825.992 E(IMPR)=55.158 E(VDW )=1880.950 E(ELEC)=-27349.006 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=87.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21570.884 grad(E)=0.553 E(BOND)=686.928 E(ANGL)=239.303 | | E(DIHE)=2825.756 E(IMPR)=54.857 E(VDW )=1882.465 E(ELEC)=-27351.083 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=87.387 | | 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= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21571.370 grad(E)=0.777 E(BOND)=687.229 E(ANGL)=239.218 | | E(DIHE)=2825.535 E(IMPR)=54.879 E(VDW )=1883.984 E(ELEC)=-27353.118 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=87.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-21572.239 grad(E)=1.470 E(BOND)=688.871 E(ANGL)=239.201 | | E(DIHE)=2825.345 E(IMPR)=56.047 E(VDW )=1886.994 E(ELEC)=-27359.531 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=87.362 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21572.618 grad(E)=0.909 E(BOND)=688.163 E(ANGL)=239.121 | | E(DIHE)=2825.409 E(IMPR)=55.180 E(VDW )=1885.911 E(ELEC)=-27357.256 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=87.370 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.045 grad(E)=0.603 E(BOND)=689.348 E(ANGL)=239.333 | | E(DIHE)=2825.226 E(IMPR)=55.163 E(VDW )=1887.897 E(ELEC)=-27361.816 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=87.343 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21574.075 grad(E)=0.687 E(BOND)=689.602 E(ANGL)=239.404 | | E(DIHE)=2825.198 E(IMPR)=55.262 E(VDW )=1888.232 E(ELEC)=-27362.573 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=87.339 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21575.315 grad(E)=0.507 E(BOND)=689.420 E(ANGL)=239.460 | | E(DIHE)=2824.918 E(IMPR)=55.254 E(VDW )=1889.551 E(ELEC)=-27364.693 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=87.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-21575.743 grad(E)=0.738 E(BOND)=689.521 E(ANGL)=239.694 | | E(DIHE)=2824.638 E(IMPR)=55.573 E(VDW )=1890.930 E(ELEC)=-27366.862 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=87.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-21576.808 grad(E)=1.251 E(BOND)=688.485 E(ANGL)=239.341 | | E(DIHE)=2824.430 E(IMPR)=56.005 E(VDW )=1893.579 E(ELEC)=-27369.411 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=87.176 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-21576.968 grad(E)=0.901 E(BOND)=688.675 E(ANGL)=239.376 | | E(DIHE)=2824.483 E(IMPR)=55.611 E(VDW )=1892.866 E(ELEC)=-27368.738 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=87.202 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21578.231 grad(E)=0.763 E(BOND)=687.908 E(ANGL)=238.890 | | E(DIHE)=2824.424 E(IMPR)=55.585 E(VDW )=1894.796 E(ELEC)=-27370.573 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=87.133 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21578.232 grad(E)=0.787 E(BOND)=687.891 E(ANGL)=238.879 | | E(DIHE)=2824.422 E(IMPR)=55.609 E(VDW )=1894.859 E(ELEC)=-27370.632 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=87.131 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21579.583 grad(E)=0.551 E(BOND)=687.693 E(ANGL)=238.695 | | E(DIHE)=2824.362 E(IMPR)=55.498 E(VDW )=1896.355 E(ELEC)=-27372.886 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=87.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21579.862 grad(E)=0.750 E(BOND)=687.744 E(ANGL)=238.698 | | E(DIHE)=2824.326 E(IMPR)=55.720 E(VDW )=1897.431 E(ELEC)=-27374.471 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=87.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21580.743 grad(E)=1.169 E(BOND)=687.874 E(ANGL)=239.559 | | E(DIHE)=2824.147 E(IMPR)=55.984 E(VDW )=1899.645 E(ELEC)=-27378.699 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=87.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21580.910 grad(E)=0.812 E(BOND)=687.758 E(ANGL)=239.260 | | E(DIHE)=2824.196 E(IMPR)=55.640 E(VDW )=1899.005 E(ELEC)=-27377.495 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=87.158 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21582.108 grad(E)=0.562 E(BOND)=687.647 E(ANGL)=239.783 | | E(DIHE)=2823.999 E(IMPR)=55.274 E(VDW )=1900.500 E(ELEC)=-27380.171 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=87.272 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21582.134 grad(E)=0.643 E(BOND)=687.675 E(ANGL)=239.902 | | E(DIHE)=2823.967 E(IMPR)=55.301 E(VDW )=1900.757 E(ELEC)=-27380.622 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=87.292 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.209 grad(E)=0.472 E(BOND)=687.459 E(ANGL)=239.419 | | E(DIHE)=2823.970 E(IMPR)=55.281 E(VDW )=1901.805 E(ELEC)=-27382.145 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=87.407 | | 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= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.477 grad(E)=0.663 E(BOND)=687.480 E(ANGL)=239.158 | | E(DIHE)=2823.978 E(IMPR)=55.501 E(VDW )=1902.667 E(ELEC)=-27383.371 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=87.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21584.322 grad(E)=1.100 E(BOND)=687.996 E(ANGL)=238.501 | | E(DIHE)=2824.061 E(IMPR)=56.061 E(VDW )=1904.670 E(ELEC)=-27386.933 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=87.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-21584.457 grad(E)=0.784 E(BOND)=687.782 E(ANGL)=238.635 | | E(DIHE)=2824.036 E(IMPR)=55.678 E(VDW )=1904.122 E(ELEC)=-27385.972 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=87.687 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.512 grad(E)=0.678 E(BOND)=688.509 E(ANGL)=238.561 | | E(DIHE)=2823.945 E(IMPR)=55.601 E(VDW )=1905.718 E(ELEC)=-27389.263 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=87.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21585.518 grad(E)=0.730 E(BOND)=688.587 E(ANGL)=238.567 | | E(DIHE)=2823.938 E(IMPR)=55.643 E(VDW )=1905.852 E(ELEC)=-27389.536 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=87.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21586.570 grad(E)=0.649 E(BOND)=689.333 E(ANGL)=238.876 | | E(DIHE)=2823.606 E(IMPR)=55.454 E(VDW )=1907.409 E(ELEC)=-27392.846 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=88.078 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21586.591 grad(E)=0.744 E(BOND)=689.489 E(ANGL)=238.948 | | E(DIHE)=2823.553 E(IMPR)=55.513 E(VDW )=1907.667 E(ELEC)=-27393.387 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=88.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21587.649 grad(E)=0.718 E(BOND)=690.150 E(ANGL)=239.051 | | E(DIHE)=2823.202 E(IMPR)=55.383 E(VDW )=1909.446 E(ELEC)=-27396.677 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=88.272 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21587.650 grad(E)=0.708 E(BOND)=690.138 E(ANGL)=239.047 | | E(DIHE)=2823.207 E(IMPR)=55.376 E(VDW )=1909.421 E(ELEC)=-27396.631 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=88.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21588.831 grad(E)=0.531 E(BOND)=690.193 E(ANGL)=238.542 | | E(DIHE)=2823.120 E(IMPR)=55.199 E(VDW )=1910.926 E(ELEC)=-27398.676 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=88.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21588.904 grad(E)=0.657 E(BOND)=690.298 E(ANGL)=238.439 | | E(DIHE)=2823.095 E(IMPR)=55.281 E(VDW )=1911.413 E(ELEC)=-27399.323 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=88.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21589.788 grad(E)=0.922 E(BOND)=689.781 E(ANGL)=237.818 | | E(DIHE)=2823.143 E(IMPR)=55.493 E(VDW )=1913.141 E(ELEC)=-27401.051 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=88.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21589.819 grad(E)=0.774 E(BOND)=689.826 E(ANGL)=237.893 | | E(DIHE)=2823.135 E(IMPR)=55.354 E(VDW )=1912.870 E(ELEC)=-27400.784 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=88.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21590.875 grad(E)=0.530 E(BOND)=689.516 E(ANGL)=237.687 | | E(DIHE)=2823.171 E(IMPR)=55.099 E(VDW )=1914.280 E(ELEC)=-27402.484 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=88.352 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21590.900 grad(E)=0.608 E(BOND)=689.507 E(ANGL)=237.675 | | E(DIHE)=2823.178 E(IMPR)=55.138 E(VDW )=1914.541 E(ELEC)=-27402.791 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=88.345 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21591.893 grad(E)=0.477 E(BOND)=689.504 E(ANGL)=237.905 | | E(DIHE)=2823.012 E(IMPR)=55.045 E(VDW )=1915.497 E(ELEC)=-27404.668 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=88.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.245 grad(E)=0.724 E(BOND)=689.742 E(ANGL)=238.301 | | E(DIHE)=2822.845 E(IMPR)=55.197 E(VDW )=1916.516 E(ELEC)=-27406.624 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=88.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21592.588 grad(E)=1.403 E(BOND)=689.608 E(ANGL)=238.464 | | E(DIHE)=2822.624 E(IMPR)=56.073 E(VDW )=1918.369 E(ELEC)=-27409.406 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=88.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-21593.015 grad(E)=0.744 E(BOND)=689.588 E(ANGL)=238.340 | | E(DIHE)=2822.717 E(IMPR)=55.274 E(VDW )=1917.570 E(ELEC)=-27408.223 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=88.159 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.057 grad(E)=0.468 E(BOND)=689.104 E(ANGL)=238.020 | | E(DIHE)=2822.698 E(IMPR)=55.154 E(VDW )=1918.584 E(ELEC)=-27409.269 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=88.132 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21594.204 grad(E)=0.585 E(BOND)=688.977 E(ANGL)=237.930 | | E(DIHE)=2822.690 E(IMPR)=55.263 E(VDW )=1919.144 E(ELEC)=-27409.832 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=88.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21595.073 grad(E)=0.556 E(BOND)=688.555 E(ANGL)=237.820 | | E(DIHE)=2822.594 E(IMPR)=55.205 E(VDW )=1919.971 E(ELEC)=-27410.871 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=88.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21595.108 grad(E)=0.672 E(BOND)=688.497 E(ANGL)=237.822 | | E(DIHE)=2822.572 E(IMPR)=55.286 E(VDW )=1920.175 E(ELEC)=-27411.122 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=88.149 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21595.861 grad(E)=0.760 E(BOND)=688.586 E(ANGL)=238.126 | | E(DIHE)=2822.383 E(IMPR)=55.298 E(VDW )=1921.152 E(ELEC)=-27413.157 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=88.203 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21595.882 grad(E)=0.645 E(BOND)=688.547 E(ANGL)=238.067 | | E(DIHE)=2822.410 E(IMPR)=55.214 E(VDW )=1921.011 E(ELEC)=-27412.867 | | E(HARM)=0.000 E(CDIH)=3.542 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21596.769 grad(E)=0.472 E(BOND)=689.109 E(ANGL)=238.466 | | E(DIHE)=2822.337 E(IMPR)=55.050 E(VDW )=1921.751 E(ELEC)=-27415.252 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=88.235 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21596.848 grad(E)=0.598 E(BOND)=689.408 E(ANGL)=238.674 | | E(DIHE)=2822.309 E(IMPR)=55.128 E(VDW )=1922.054 E(ELEC)=-27416.209 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=88.252 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21597.867 grad(E)=0.518 E(BOND)=690.027 E(ANGL)=238.665 | | E(DIHE)=2822.417 E(IMPR)=55.010 E(VDW )=1922.998 E(ELEC)=-27418.775 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=88.275 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21597.914 grad(E)=0.633 E(BOND)=690.257 E(ANGL)=238.704 | | E(DIHE)=2822.447 E(IMPR)=55.083 E(VDW )=1923.254 E(ELEC)=-27419.455 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=88.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21598.554 grad(E)=0.971 E(BOND)=690.462 E(ANGL)=238.269 | | E(DIHE)=2822.545 E(IMPR)=55.323 E(VDW )=1924.638 E(ELEC)=-27421.593 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=88.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21598.676 grad(E)=0.675 E(BOND)=690.348 E(ANGL)=238.357 | | E(DIHE)=2822.516 E(IMPR)=55.055 E(VDW )=1924.238 E(ELEC)=-27420.985 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=88.272 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.548 grad(E)=0.549 E(BOND)=690.199 E(ANGL)=237.900 | | E(DIHE)=2822.582 E(IMPR)=54.897 E(VDW )=1925.273 E(ELEC)=-27422.163 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=88.231 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21599.567 grad(E)=0.629 E(BOND)=690.206 E(ANGL)=237.842 | | E(DIHE)=2822.594 E(IMPR)=54.941 E(VDW )=1925.452 E(ELEC)=-27422.362 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=88.224 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21600.237 grad(E)=0.749 E(BOND)=690.326 E(ANGL)=237.585 | | E(DIHE)=2822.628 E(IMPR)=55.111 E(VDW )=1926.471 E(ELEC)=-27424.010 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=88.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21600.249 grad(E)=0.658 E(BOND)=690.296 E(ANGL)=237.605 | | E(DIHE)=2822.624 E(IMPR)=55.029 E(VDW )=1926.349 E(ELEC)=-27423.816 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=88.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21601.071 grad(E)=0.460 E(BOND)=690.639 E(ANGL)=237.676 | | E(DIHE)=2822.601 E(IMPR)=54.946 E(VDW )=1927.271 E(ELEC)=-27425.746 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=88.053 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21601.107 grad(E)=0.545 E(BOND)=690.775 E(ANGL)=237.724 | | E(DIHE)=2822.596 E(IMPR)=55.014 E(VDW )=1927.512 E(ELEC)=-27426.241 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=88.027 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21601.896 grad(E)=0.451 E(BOND)=690.656 E(ANGL)=237.865 | | E(DIHE)=2822.540 E(IMPR)=54.848 E(VDW )=1928.305 E(ELEC)=-27427.562 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=87.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21601.994 grad(E)=0.610 E(BOND)=690.686 E(ANGL)=237.991 | | E(DIHE)=2822.515 E(IMPR)=54.898 E(VDW )=1928.705 E(ELEC)=-27428.217 | | E(HARM)=0.000 E(CDIH)=3.536 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21602.443 grad(E)=0.944 E(BOND)=690.104 E(ANGL)=237.856 | | E(DIHE)=2822.457 E(IMPR)=55.066 E(VDW )=1929.914 E(ELEC)=-27429.205 | | E(HARM)=0.000 E(CDIH)=3.558 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21602.587 grad(E)=0.607 E(BOND)=690.247 E(ANGL)=237.869 | | E(DIHE)=2822.475 E(IMPR)=54.807 E(VDW )=1929.511 E(ELEC)=-27428.881 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=87.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.352 grad(E)=0.419 E(BOND)=689.579 E(ANGL)=237.430 | | E(DIHE)=2822.490 E(IMPR)=54.732 E(VDW )=1930.240 E(ELEC)=-27429.167 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=87.828 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21603.421 grad(E)=0.527 E(BOND)=689.378 E(ANGL)=237.298 | | E(DIHE)=2822.498 E(IMPR)=54.813 E(VDW )=1930.541 E(ELEC)=-27429.279 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=87.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21604.213 grad(E)=0.431 E(BOND)=689.146 E(ANGL)=237.177 | | E(DIHE)=2822.563 E(IMPR)=54.738 E(VDW )=1931.175 E(ELEC)=-27430.399 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=87.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21604.283 grad(E)=0.556 E(BOND)=689.123 E(ANGL)=237.177 | | E(DIHE)=2822.591 E(IMPR)=54.821 E(VDW )=1931.432 E(ELEC)=-27430.839 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=87.897 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21604.744 grad(E)=0.970 E(BOND)=689.476 E(ANGL)=237.522 | | E(DIHE)=2822.630 E(IMPR)=55.078 E(VDW )=1932.350 E(ELEC)=-27433.370 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=87.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21604.871 grad(E)=0.646 E(BOND)=689.310 E(ANGL)=237.379 | | E(DIHE)=2822.616 E(IMPR)=54.822 E(VDW )=1932.054 E(ELEC)=-27432.569 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=87.962 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21605.535 grad(E)=0.457 E(BOND)=689.650 E(ANGL)=237.589 | | E(DIHE)=2822.576 E(IMPR)=54.654 E(VDW )=1932.713 E(ELEC)=-27434.333 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=88.029 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21605.546 grad(E)=0.513 E(BOND)=689.721 E(ANGL)=237.633 | | E(DIHE)=2822.570 E(IMPR)=54.678 E(VDW )=1932.813 E(ELEC)=-27434.593 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=88.039 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21606.120 grad(E)=0.424 E(BOND)=689.844 E(ANGL)=237.508 | | E(DIHE)=2822.520 E(IMPR)=54.666 E(VDW )=1933.233 E(ELEC)=-27435.532 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=88.079 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21606.219 grad(E)=0.596 E(BOND)=689.992 E(ANGL)=237.475 | | E(DIHE)=2822.492 E(IMPR)=54.783 E(VDW )=1933.500 E(ELEC)=-27436.115 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=88.104 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21606.643 grad(E)=0.703 E(BOND)=690.401 E(ANGL)=237.320 | | E(DIHE)=2822.460 E(IMPR)=54.857 E(VDW )=1934.168 E(ELEC)=-27437.547 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=88.148 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-21606.710 grad(E)=0.500 E(BOND)=690.257 E(ANGL)=237.339 | | E(DIHE)=2822.467 E(IMPR)=54.719 E(VDW )=1933.986 E(ELEC)=-27437.163 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=88.136 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.242 grad(E)=0.368 E(BOND)=690.308 E(ANGL)=237.258 | | E(DIHE)=2822.403 E(IMPR)=54.667 E(VDW )=1934.334 E(ELEC)=-27437.940 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=88.135 | | 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= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.414 grad(E)=0.521 E(BOND)=690.476 E(ANGL)=237.244 | | E(DIHE)=2822.345 E(IMPR)=54.755 E(VDW )=1934.683 E(ELEC)=-27438.697 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=88.135 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21607.879 grad(E)=0.728 E(BOND)=691.095 E(ANGL)=237.630 | | E(DIHE)=2822.233 E(IMPR)=55.025 E(VDW )=1935.428 E(ELEC)=-27440.999 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=88.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21607.940 grad(E)=0.537 E(BOND)=690.902 E(ANGL)=237.509 | | E(DIHE)=2822.260 E(IMPR)=54.844 E(VDW )=1935.235 E(ELEC)=-27440.416 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=88.094 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.543 grad(E)=0.436 E(BOND)=691.248 E(ANGL)=237.782 | | E(DIHE)=2822.163 E(IMPR)=54.976 E(VDW )=1935.730 E(ELEC)=-27442.029 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=88.030 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21608.556 grad(E)=0.499 E(BOND)=691.331 E(ANGL)=237.845 | | E(DIHE)=2822.147 E(IMPR)=55.044 E(VDW )=1935.817 E(ELEC)=-27442.306 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=88.020 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21609.135 grad(E)=0.492 E(BOND)=691.309 E(ANGL)=237.818 | | E(DIHE)=2822.012 E(IMPR)=55.157 E(VDW )=1936.277 E(ELEC)=-27443.183 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=87.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21609.146 grad(E)=0.557 E(BOND)=691.326 E(ANGL)=237.826 | | E(DIHE)=2821.992 E(IMPR)=55.216 E(VDW )=1936.349 E(ELEC)=-27443.317 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=87.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.528 grad(E)=0.739 E(BOND)=690.912 E(ANGL)=237.643 | | E(DIHE)=2821.951 E(IMPR)=55.324 E(VDW )=1936.834 E(ELEC)=-27443.672 | | E(HARM)=0.000 E(CDIH)=3.556 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21609.582 grad(E)=0.535 E(BOND)=690.994 E(ANGL)=237.674 | | E(DIHE)=2821.961 E(IMPR)=55.191 E(VDW )=1936.706 E(ELEC)=-27443.581 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=87.930 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.124 grad(E)=0.363 E(BOND)=690.524 E(ANGL)=237.541 | | E(DIHE)=2822.019 E(IMPR)=54.968 E(VDW )=1937.007 E(ELEC)=-27443.727 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=87.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21610.207 grad(E)=0.459 E(BOND)=690.324 E(ANGL)=237.508 | | E(DIHE)=2822.056 E(IMPR)=54.942 E(VDW )=1937.184 E(ELEC)=-27443.808 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=87.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21610.745 grad(E)=0.430 E(BOND)=690.260 E(ANGL)=237.698 | | E(DIHE)=2821.979 E(IMPR)=54.943 E(VDW )=1937.520 E(ELEC)=-27444.780 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=88.053 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21610.769 grad(E)=0.519 E(BOND)=690.278 E(ANGL)=237.770 | | E(DIHE)=2821.960 E(IMPR)=54.994 E(VDW )=1937.610 E(ELEC)=-27445.032 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=88.074 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.142 grad(E)=0.697 E(BOND)=690.492 E(ANGL)=238.011 | | E(DIHE)=2821.814 E(IMPR)=55.182 E(VDW )=1938.069 E(ELEC)=-27446.456 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=88.166 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21611.190 grad(E)=0.512 E(BOND)=690.415 E(ANGL)=237.934 | | E(DIHE)=2821.850 E(IMPR)=55.037 E(VDW )=1937.951 E(ELEC)=-27446.099 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=88.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.719 grad(E)=0.349 E(BOND)=690.507 E(ANGL)=237.934 | | E(DIHE)=2821.832 E(IMPR)=54.904 E(VDW )=1938.301 E(ELEC)=-27446.991 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=88.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21611.793 grad(E)=0.430 E(BOND)=690.628 E(ANGL)=237.979 | | E(DIHE)=2821.824 E(IMPR)=54.908 E(VDW )=1938.494 E(ELEC)=-27447.468 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=88.207 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21612.296 grad(E)=0.424 E(BOND)=690.414 E(ANGL)=237.674 | | E(DIHE)=2821.845 E(IMPR)=54.927 E(VDW )=1938.939 E(ELEC)=-27447.914 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=88.206 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21612.318 grad(E)=0.510 E(BOND)=690.394 E(ANGL)=237.619 | | E(DIHE)=2821.851 E(IMPR)=54.976 E(VDW )=1939.053 E(ELEC)=-27448.025 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=88.206 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21612.578 grad(E)=0.747 E(BOND)=690.550 E(ANGL)=237.507 | | E(DIHE)=2821.779 E(IMPR)=55.132 E(VDW )=1939.603 E(ELEC)=-27448.936 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=88.180 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21612.667 grad(E)=0.479 E(BOND)=690.470 E(ANGL)=237.526 | | E(DIHE)=2821.802 E(IMPR)=54.956 E(VDW )=1939.417 E(ELEC)=-27448.632 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=88.188 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21613.083 grad(E)=0.357 E(BOND)=690.846 E(ANGL)=237.606 | | E(DIHE)=2821.720 E(IMPR)=54.904 E(VDW )=1939.668 E(ELEC)=-27449.609 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=88.155 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21613.172 grad(E)=0.470 E(BOND)=691.183 E(ANGL)=237.703 | | E(DIHE)=2821.662 E(IMPR)=54.963 E(VDW )=1939.854 E(ELEC)=-27450.315 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=88.132 | | 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= 0.0003 ----------------------- | Etotal =-21613.525 grad(E)=0.634 E(BOND)=691.953 E(ANGL)=237.845 | | E(DIHE)=2821.577 E(IMPR)=55.134 E(VDW )=1940.167 E(ELEC)=-27451.968 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=88.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21613.557 grad(E)=0.491 E(BOND)=691.761 E(ANGL)=237.799 | | E(DIHE)=2821.595 E(IMPR)=55.024 E(VDW )=1940.095 E(ELEC)=-27451.600 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=88.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.010 grad(E)=0.390 E(BOND)=691.963 E(ANGL)=237.708 | | E(DIHE)=2821.572 E(IMPR)=55.134 E(VDW )=1940.283 E(ELEC)=-27452.388 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=87.979 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21614.025 grad(E)=0.454 E(BOND)=692.027 E(ANGL)=237.702 | | E(DIHE)=2821.567 E(IMPR)=55.201 E(VDW )=1940.325 E(ELEC)=-27452.556 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=87.962 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.432 grad(E)=0.429 E(BOND)=691.732 E(ANGL)=237.517 | | E(DIHE)=2821.609 E(IMPR)=55.348 E(VDW )=1940.410 E(ELEC)=-27452.649 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=87.879 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21614.436 grad(E)=0.465 E(BOND)=691.711 E(ANGL)=237.505 | | E(DIHE)=2821.614 E(IMPR)=55.384 E(VDW )=1940.419 E(ELEC)=-27452.658 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=87.871 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.830 grad(E)=0.479 E(BOND)=691.221 E(ANGL)=237.558 | | E(DIHE)=2821.643 E(IMPR)=55.390 E(VDW )=1940.380 E(ELEC)=-27452.537 | | E(HARM)=0.000 E(CDIH)=3.707 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21614.831 grad(E)=0.461 E(BOND)=691.237 E(ANGL)=237.554 | | E(DIHE)=2821.642 E(IMPR)=55.380 E(VDW )=1940.381 E(ELEC)=-27452.542 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=87.810 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.308 grad(E)=0.340 E(BOND)=691.040 E(ANGL)=237.904 | | E(DIHE)=2821.625 E(IMPR)=55.179 E(VDW )=1940.230 E(ELEC)=-27452.784 | | E(HARM)=0.000 E(CDIH)=3.728 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21615.354 grad(E)=0.416 E(BOND)=691.009 E(ANGL)=238.079 | | E(DIHE)=2821.620 E(IMPR)=55.158 E(VDW )=1940.170 E(ELEC)=-27452.884 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=87.755 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21615.801 grad(E)=0.462 E(BOND)=691.034 E(ANGL)=238.255 | | E(DIHE)=2821.731 E(IMPR)=55.221 E(VDW )=1939.868 E(ELEC)=-27453.367 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=87.735 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21615.802 grad(E)=0.486 E(BOND)=691.043 E(ANGL)=238.270 | | E(DIHE)=2821.738 E(IMPR)=55.235 E(VDW )=1939.851 E(ELEC)=-27453.394 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=87.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.971 grad(E)=0.733 E(BOND)=690.992 E(ANGL)=238.256 | | E(DIHE)=2821.875 E(IMPR)=55.463 E(VDW )=1939.494 E(ELEC)=-27453.480 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=87.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21616.078 grad(E)=0.436 E(BOND)=690.983 E(ANGL)=238.245 | | E(DIHE)=2821.822 E(IMPR)=55.254 E(VDW )=1939.629 E(ELEC)=-27453.448 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=87.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-21616.411 grad(E)=0.316 E(BOND)=690.722 E(ANGL)=238.040 | | E(DIHE)=2821.831 E(IMPR)=55.273 E(VDW )=1939.450 E(ELEC)=-27453.164 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=87.749 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21616.522 grad(E)=0.407 E(BOND)=690.535 E(ANGL)=237.880 | | E(DIHE)=2821.843 E(IMPR)=55.382 E(VDW )=1939.276 E(ELEC)=-27452.879 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=87.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21616.883 grad(E)=0.506 E(BOND)=690.340 E(ANGL)=237.668 | | E(DIHE)=2821.754 E(IMPR)=55.507 E(VDW )=1938.975 E(ELEC)=-27452.623 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=87.799 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21616.884 grad(E)=0.478 E(BOND)=690.346 E(ANGL)=237.678 | | E(DIHE)=2821.759 E(IMPR)=55.486 E(VDW )=1938.993 E(ELEC)=-27452.638 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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 | ------------------------------------------------------------------------------- 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= 2.775 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.675 E(NOE)= 22.781 NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.775 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.675 E(NOE)= 22.781 NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.775 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.675 E(NOE)= 22.781 NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.775 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.675 E(NOE)= 22.781 NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.827 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.671 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.221 E(NOE)= 2.434 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.244 E(NOE)= 2.972 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.125 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.279 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.289 E(NOE)= 4.174 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.989 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.289 E(NOE)= 4.187 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.385 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.215 E(NOE)= 2.312 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.775 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.675 E(NOE)= 22.781 NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.923 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.123 E(NOE)= 0.759 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.956 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.156 E(NOE)= 1.211 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.134 E(NOE)= 0.904 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.980 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.120 E(NOE)= 0.716 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.827 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.916 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.146 E(NOE)= 1.060 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.468 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.108 E(NOE)= 0.588 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.671 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.221 E(NOE)= 2.434 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.884 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.244 E(NOE)= 2.972 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.245 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.135 E(NOE)= 0.910 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.606 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.156 E(NOE)= 1.216 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.125 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.834 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.134 E(NOE)= 0.901 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.578 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.128 E(NOE)= 0.825 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.187 E(NOE)= 1.754 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.722 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.172 E(NOE)= 1.488 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.281 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.111 E(NOE)= 0.614 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.599 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.179 E(NOE)= 1.606 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.279 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.289 E(NOE)= 4.174 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.787 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.147 E(NOE)= 1.084 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.096 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.901 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.191 E(NOE)= 1.819 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.989 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.289 E(NOE)= 4.187 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.729 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.179 E(NOE)= 1.605 ========== spectrum 1 restraint 370 ========== set-i-atoms 67 LEU HN set-j-atoms 68 PRO HD1 R= 5.106 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.554 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.134 E(NOE)= 0.903 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.473 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.113 E(NOE)= 0.640 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.132 E(NOE)= 0.874 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.443 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.143 E(NOE)= 1.020 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.664 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.632 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.152 E(NOE)= 1.157 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.342 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.132 E(NOE)= 0.871 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.417 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.177 E(NOE)= 1.571 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.385 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.215 E(NOE)= 2.312 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 819 ========== set-i-atoms 96 MET HG2 set-j-atoms 97 PHE HN R= 4.610 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.100 E(NOE)= 0.503 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.550 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.200 E(NOE)= 1.996 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.775 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.675 E(NOE)= 22.781 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.266 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.166 E(NOE)= 1.381 NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 40 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.1)= 40 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.345852E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.573 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.572663 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.271 1.329 -0.058 0.830 250.000 ( 21 N | 21 CA ) 1.406 1.458 -0.052 0.689 250.000 ( 39 C | 40 N ) 1.274 1.329 -0.055 0.760 250.000 ( 80 N | 80 CA ) 1.403 1.458 -0.055 0.751 250.000 ( 95 N | 95 CA ) 1.406 1.458 -0.052 0.675 250.000 ( 96 C | 97 N ) 1.278 1.329 -0.051 0.643 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187471E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 HE2 | 5 NE2 | 5 CE1 ) 119.778 125.190 -5.411 0.446 50.000 ( 8 N | 8 CA | 8 C ) 105.225 111.140 -5.914 2.664 250.000 ( 22 CD2 | 22 NE2 | 22 HE2 ) 119.339 125.505 -6.166 0.579 50.000 ( 22 HE2 | 22 NE2 | 22 CE1 ) 119.800 125.190 -5.390 0.442 50.000 ( 25 HN | 25 N | 25 CA ) 112.837 119.237 -6.399 0.624 50.000 ( 30 HN | 30 N | 30 CA ) 114.224 119.237 -5.013 0.383 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.794 109.283 -5.489 0.459 50.000 ( 31 HN | 31 N | 31 CA ) 113.537 119.237 -5.699 0.495 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.848 109.283 -5.435 0.450 50.000 ( 30 C | 31 N | 31 HN ) 124.769 119.249 5.520 0.464 50.000 ( 32 HA | 32 CA | 32 C ) 103.771 108.991 -5.220 0.415 50.000 ( 38 HN | 38 N | 38 CA ) 113.462 119.237 -5.775 0.508 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.196 108.724 -6.527 0.649 50.000 ( 38 HG2 | 38 CG | 38 CD ) 113.817 108.724 5.094 0.395 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.350 108.693 5.657 0.487 50.000 ( 40 N | 40 CA | 40 C ) 105.763 111.140 -5.377 2.202 250.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.931 120.002 -5.070 0.392 50.000 ( 63 CB | 63 CG | 63 HG ) 97.551 109.249 -11.697 2.084 50.000 ( 63 HG | 63 CG | 63 CD1 ) 113.589 108.128 5.461 0.454 50.000 ( 73 HG | 73 CG | 73 CD1 ) 115.055 108.128 6.927 0.731 50.000 ( 74 N | 74 CA | 74 HA ) 115.207 108.051 7.157 0.780 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.793 108.724 -10.930 1.820 50.000 ( 74 CD | 74 CE | 74 HE2 ) 113.926 108.724 5.202 0.412 50.000 ( 80 HN | 80 N | 80 CA ) 114.057 119.237 -5.180 0.409 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 114.959 109.469 5.489 0.459 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.350 109.283 -5.933 0.536 50.000 ( 106 CE | 106 NZ | 106 HZ3 ) 114.530 109.469 5.061 0.390 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.013 109.283 -7.270 0.805 50.000 ( 123 CB | 123 CG | 123 HG ) 101.771 109.249 -7.477 0.852 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 29 RMS deviation= 1.086 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08592 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 29.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -172.325 180.000 -7.675 1.794 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 174.954 180.000 5.046 0.775 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 169.724 180.000 10.276 3.216 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -173.392 180.000 -6.608 1.330 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.380 180.000 -6.620 1.335 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.932 180.000 -5.068 0.782 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.161 180.000 5.839 1.038 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -174.901 180.000 -5.099 0.792 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.610 180.000 6.390 1.244 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) 174.271 180.000 5.729 1.000 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -172.559 180.000 -7.441 1.687 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.155 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15505 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5905 SELRPN: 1960 atoms have been selected out of 5905 SELRPN: 1960 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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 5905 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11835 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21774.397 grad(E)=2.545 E(BOND)=690.346 E(ANGL)=133.553 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1938.993 E(ELEC)=-27452.638 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.2377 ----------------------- | Etotal =4888.338 grad(E)=114.285 E(BOND)=10071.974 E(ANGL)=17368.841 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=2389.011 E(ELEC)=-27856.837 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-21774.489 grad(E)=2.545 E(BOND)=690.903 E(ANGL)=133.814 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1938.930 E(ELEC)=-27453.485 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21774.626 grad(E)=2.543 E(BOND)=691.124 E(ANGL)=133.686 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1938.785 E(ELEC)=-27453.570 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-21774.694 grad(E)=2.548 E(BOND)=691.506 E(ANGL)=133.540 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1938.595 E(ELEC)=-27453.683 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21775.062 grad(E)=2.546 E(BOND)=691.851 E(ANGL)=133.443 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1938.256 E(ELEC)=-27453.961 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 7 ------ stepsize= 0.0025 ----------------------- | Etotal =-21775.722 grad(E)=2.548 E(BOND)=693.695 E(ANGL)=133.155 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1937.119 E(ELEC)=-27455.040 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 8 ------ stepsize= 0.0031 ----------------------- | Etotal =-21773.668 grad(E)=2.780 E(BOND)=691.958 E(ANGL)=138.987 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1935.630 E(ELEC)=-27455.591 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-21775.963 grad(E)=2.552 E(BOND)=692.976 E(ANGL)=134.175 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1936.710 E(ELEC)=-27455.173 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21776.183 grad(E)=2.544 E(BOND)=689.691 E(ANGL)=133.590 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1936.237 E(ELEC)=-27451.049 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21776.184 grad(E)=2.543 E(BOND)=689.948 E(ANGL)=133.630 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1936.274 E(ELEC)=-27451.385 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-21776.281 grad(E)=2.543 E(BOND)=689.801 E(ANGL)=133.559 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1936.182 E(ELEC)=-27451.173 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 13 ------ stepsize= 0.0041 ----------------------- | Etotal =-21776.830 grad(E)=2.551 E(BOND)=688.678 E(ANGL)=132.977 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1935.415 E(ELEC)=-27449.248 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 14 ------ stepsize= 0.0018 ----------------------- | Etotal =-21776.886 grad(E)=2.560 E(BOND)=688.299 E(ANGL)=132.749 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1935.112 E(ELEC)=-27448.396 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-21777.143 grad(E)=2.581 E(BOND)=693.170 E(ANGL)=136.096 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1934.343 E(ELEC)=-27456.100 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-21777.316 grad(E)=2.552 E(BOND)=691.198 E(ANGL)=134.644 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1934.611 E(ELEC)=-27453.118 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-21777.552 grad(E)=2.542 E(BOND)=690.578 E(ANGL)=133.444 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1934.155 E(ELEC)=-27451.079 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21777.555 grad(E)=2.542 E(BOND)=690.621 E(ANGL)=133.552 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1934.197 E(ELEC)=-27451.275 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-21777.622 grad(E)=2.542 E(BOND)=690.626 E(ANGL)=133.438 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1934.108 E(ELEC)=-27451.143 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 20 ------ stepsize= 0.0039 ----------------------- | Etotal =-21777.928 grad(E)=2.558 E(BOND)=690.816 E(ANGL)=132.524 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1933.330 E(ELEC)=-27449.948 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21778.405 grad(E)=2.547 E(BOND)=693.471 E(ANGL)=133.611 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1932.554 E(ELEC)=-27453.391 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.476 grad(E)=2.553 E(BOND)=695.024 E(ANGL)=134.313 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1932.147 E(ELEC)=-27455.308 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-21778.722 grad(E)=2.546 E(BOND)=692.573 E(ANGL)=132.925 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1931.113 E(ELEC)=-27450.682 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21778.747 grad(E)=2.543 E(BOND)=693.097 E(ANGL)=133.224 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1931.348 E(ELEC)=-27451.765 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-21778.859 grad(E)=2.542 E(BOND)=691.599 E(ANGL)=133.313 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1931.159 E(ELEC)=-27450.279 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 26 ------ stepsize= 0.0009 ----------------------- | Etotal =-21778.946 grad(E)=2.545 E(BOND)=688.768 E(ANGL)=133.513 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1930.794 E(ELEC)=-27447.370 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 27 ------ stepsize= 0.0010 ----------------------- | Etotal =-21779.035 grad(E)=2.559 E(BOND)=687.704 E(ANGL)=134.815 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1930.395 E(ELEC)=-27447.298 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 28 ------ stepsize= -0.0003 ----------------------- | Etotal =-21779.074 grad(E)=2.547 E(BOND)=688.063 E(ANGL)=134.303 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1930.535 E(ELEC)=-27447.324 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-21779.292 grad(E)=2.544 E(BOND)=687.661 E(ANGL)=134.124 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1930.311 E(ELEC)=-27446.736 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0009 ----------------------- | Etotal =-21779.505 grad(E)=2.549 E(BOND)=686.904 E(ANGL)=133.753 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1929.821 E(ELEC)=-27445.332 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 31 ------ stepsize= 0.0010 ----------------------- | Etotal =-21779.955 grad(E)=2.542 E(BOND)=690.501 E(ANGL)=133.604 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1929.525 E(ELEC)=-27448.934 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21779.956 grad(E)=2.543 E(BOND)=690.674 E(ANGL)=133.600 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1929.515 E(ELEC)=-27449.094 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-21779.851 grad(E)=2.568 E(BOND)=691.702 E(ANGL)=133.515 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1929.338 E(ELEC)=-27449.755 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-21780.003 grad(E)=2.542 E(BOND)=691.026 E(ANGL)=133.501 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1929.450 E(ELEC)=-27449.330 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-21780.085 grad(E)=2.542 E(BOND)=691.219 E(ANGL)=133.458 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1929.360 E(ELEC)=-27449.472 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0035 ----------------------- | Etotal =-21780.594 grad(E)=2.546 E(BOND)=693.121 E(ANGL)=133.104 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1928.584 E(ELEC)=-27450.751 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 37 ------ stepsize= 0.0024 ----------------------- | Etotal =-21780.698 grad(E)=2.555 E(BOND)=694.632 E(ANGL)=132.891 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1928.076 E(ELEC)=-27451.646 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-21781.054 grad(E)=2.560 E(BOND)=694.954 E(ANGL)=134.297 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1927.217 E(ELEC)=-27452.871 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= -0.0003 ----------------------- | Etotal =-21781.166 grad(E)=2.548 E(BOND)=694.699 E(ANGL)=133.779 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1927.477 E(ELEC)=-27452.470 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-21781.237 grad(E)=2.558 E(BOND)=690.276 E(ANGL)=132.843 | | E(DIHE)=2821.759 E(IMPR)=2.097 E(VDW )=1926.940 E(ELEC)=-27446.645 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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 | ------------------------------------------------------------------------------- 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 5905 X-PLOR> vector do (refx=x) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14983 exclusions, 5043 interactions(1-4) and 9940 GB exclusions NBONDS: found 788745 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 =-24038.645 grad(E)=2.328 E(BOND)=690.276 E(ANGL)=132.843 | | E(DIHE)=564.352 E(IMPR)=2.097 E(VDW )=1926.940 E(ELEC)=-27446.645 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=87.797 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24047.756 grad(E)=1.959 E(BOND)=687.389 E(ANGL)=133.423 | | E(DIHE)=564.572 E(IMPR)=2.194 E(VDW )=1925.369 E(ELEC)=-27451.063 | | E(HARM)=0.010 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=87.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24067.464 grad(E)=2.284 E(BOND)=687.148 E(ANGL)=141.952 | | E(DIHE)=565.702 E(IMPR)=2.807 E(VDW )=1918.403 E(ELEC)=-27471.522 | | E(HARM)=0.311 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=86.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24097.595 grad(E)=1.733 E(BOND)=677.107 E(ANGL)=154.392 | | E(DIHE)=566.075 E(IMPR)=4.553 E(VDW )=1909.141 E(ELEC)=-27492.863 | | E(HARM)=1.396 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=80.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24097.741 grad(E)=1.874 E(BOND)=677.702 E(ANGL)=155.854 | | E(DIHE)=566.110 E(IMPR)=4.719 E(VDW )=1908.502 E(ELEC)=-27494.451 | | E(HARM)=1.515 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=80.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24123.052 grad(E)=1.621 E(BOND)=676.170 E(ANGL)=161.549 | | E(DIHE)=567.102 E(IMPR)=7.178 E(VDW )=1897.595 E(ELEC)=-27512.900 | | E(HARM)=2.981 E(CDIH)=1.941 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24125.828 grad(E)=2.158 E(BOND)=680.525 E(ANGL)=166.511 | | E(DIHE)=567.628 E(IMPR)=8.624 E(VDW )=1892.866 E(ELEC)=-27521.553 | | E(HARM)=3.952 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=73.153 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24139.156 grad(E)=2.329 E(BOND)=683.742 E(ANGL)=174.676 | | E(DIHE)=569.100 E(IMPR)=13.819 E(VDW )=1876.661 E(ELEC)=-27538.919 | | E(HARM)=7.774 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=68.711 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24144.479 grad(E)=1.449 E(BOND)=676.329 E(ANGL)=170.004 | | E(DIHE)=568.560 E(IMPR)=11.842 E(VDW )=1881.934 E(ELEC)=-27532.976 | | E(HARM)=6.233 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=70.164 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24156.515 grad(E)=1.118 E(BOND)=674.078 E(ANGL)=171.595 | | E(DIHE)=568.933 E(IMPR)=13.175 E(VDW )=1878.661 E(ELEC)=-27541.439 | | E(HARM)=7.255 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=69.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24158.305 grad(E)=1.520 E(BOND)=675.707 E(ANGL)=173.691 | | E(DIHE)=569.153 E(IMPR)=13.980 E(VDW )=1876.951 E(ELEC)=-27546.137 | | E(HARM)=7.913 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=68.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24170.168 grad(E)=1.569 E(BOND)=676.211 E(ANGL)=176.336 | | E(DIHE)=570.033 E(IMPR)=18.005 E(VDW )=1871.668 E(ELEC)=-27561.532 | | E(HARM)=11.147 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=65.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24170.411 grad(E)=1.366 E(BOND)=675.313 E(ANGL)=175.410 | | E(DIHE)=569.917 E(IMPR)=17.463 E(VDW )=1872.259 E(ELEC)=-27559.619 | | E(HARM)=10.692 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=65.818 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24181.668 grad(E)=1.107 E(BOND)=676.264 E(ANGL)=180.371 | | E(DIHE)=570.817 E(IMPR)=21.728 E(VDW )=1867.995 E(ELEC)=-27578.405 | | E(HARM)=14.569 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=63.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24182.012 grad(E)=1.289 E(BOND)=677.301 E(ANGL)=182.116 | | E(DIHE)=571.018 E(IMPR)=22.703 E(VDW )=1867.219 E(ELEC)=-27582.357 | | E(HARM)=15.492 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=62.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24191.505 grad(E)=1.282 E(BOND)=673.355 E(ANGL)=187.881 | | E(DIHE)=571.638 E(IMPR)=26.220 E(VDW )=1866.624 E(ELEC)=-27600.295 | | E(HARM)=19.562 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=61.662 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24191.616 grad(E)=1.154 E(BOND)=673.107 E(ANGL)=187.096 | | E(DIHE)=571.574 E(IMPR)=25.861 E(VDW )=1866.645 E(ELEC)=-27598.552 | | E(HARM)=19.131 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=61.752 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24199.419 grad(E)=1.084 E(BOND)=669.604 E(ANGL)=190.021 | | E(DIHE)=572.078 E(IMPR)=27.170 E(VDW )=1867.013 E(ELEC)=-27610.324 | | E(HARM)=21.565 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=61.884 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24199.421 grad(E)=1.102 E(BOND)=669.626 E(ANGL)=190.096 | | E(DIHE)=572.087 E(IMPR)=27.193 E(VDW )=1867.023 E(ELEC)=-27610.520 | | E(HARM)=21.609 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=61.887 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24206.915 grad(E)=1.029 E(BOND)=670.822 E(ANGL)=190.786 | | E(DIHE)=572.510 E(IMPR)=28.969 E(VDW )=1865.630 E(ELEC)=-27623.720 | | E(HARM)=24.781 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=61.551 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24206.972 grad(E)=1.119 E(BOND)=671.336 E(ANGL)=191.010 | | E(DIHE)=572.554 E(IMPR)=29.148 E(VDW )=1865.518 E(ELEC)=-27624.987 | | E(HARM)=25.110 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=61.523 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24213.846 grad(E)=1.139 E(BOND)=672.078 E(ANGL)=188.098 | | E(DIHE)=572.834 E(IMPR)=30.827 E(VDW )=1863.775 E(ELEC)=-27633.851 | | E(HARM)=28.940 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=61.102 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-24213.917 grad(E)=1.033 E(BOND)=671.602 E(ANGL)=188.207 | | E(DIHE)=572.806 E(IMPR)=30.665 E(VDW )=1863.912 E(ELEC)=-27633.038 | | E(HARM)=28.563 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=61.136 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24221.621 grad(E)=0.836 E(BOND)=670.537 E(ANGL)=187.084 | | E(DIHE)=572.997 E(IMPR)=30.549 E(VDW )=1862.240 E(ELEC)=-27638.834 | | E(HARM)=30.675 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=61.743 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-24222.238 grad(E)=1.076 E(BOND)=671.328 E(ANGL)=187.223 | | E(DIHE)=573.074 E(IMPR)=30.535 E(VDW )=1861.710 E(ELEC)=-27640.978 | | E(HARM)=31.544 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=61.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-24225.773 grad(E)=1.565 E(BOND)=674.021 E(ANGL)=189.037 | | E(DIHE)=573.263 E(IMPR)=30.389 E(VDW )=1859.728 E(ELEC)=-27651.337 | | E(HARM)=34.853 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=63.054 | | 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= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-24227.534 grad(E)=0.909 E(BOND)=670.946 E(ANGL)=187.753 | | E(DIHE)=573.186 E(IMPR)=30.412 E(VDW )=1860.369 E(ELEC)=-27647.555 | | E(HARM)=33.561 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=62.644 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24232.554 grad(E)=0.660 E(BOND)=668.818 E(ANGL)=187.441 | | E(DIHE)=573.462 E(IMPR)=30.804 E(VDW )=1858.970 E(ELEC)=-27651.664 | | E(HARM)=35.547 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=62.842 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-24233.319 grad(E)=0.882 E(BOND)=668.739 E(ANGL)=187.814 | | E(DIHE)=573.628 E(IMPR)=31.059 E(VDW )=1858.237 E(ELEC)=-27654.019 | | E(HARM)=36.766 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=62.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24235.865 grad(E)=1.282 E(BOND)=670.204 E(ANGL)=191.384 | | E(DIHE)=574.441 E(IMPR)=32.188 E(VDW )=1855.728 E(ELEC)=-27664.317 | | E(HARM)=40.402 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=62.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-24236.854 grad(E)=0.797 E(BOND)=668.432 E(ANGL)=189.760 | | E(DIHE)=574.154 E(IMPR)=31.778 E(VDW )=1856.559 E(ELEC)=-27660.741 | | E(HARM)=39.091 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=62.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24240.748 grad(E)=0.583 E(BOND)=667.443 E(ANGL)=191.792 | | E(DIHE)=574.591 E(IMPR)=32.450 E(VDW )=1855.390 E(ELEC)=-27667.199 | | E(HARM)=41.010 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=62.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-24241.222 grad(E)=0.771 E(BOND)=667.746 E(ANGL)=193.168 | | E(DIHE)=574.811 E(IMPR)=32.803 E(VDW )=1854.855 E(ELEC)=-27670.376 | | E(HARM)=42.003 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=62.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-24243.891 grad(E)=1.006 E(BOND)=667.825 E(ANGL)=196.707 | | E(DIHE)=575.581 E(IMPR)=33.803 E(VDW )=1853.053 E(ELEC)=-27678.735 | | E(HARM)=44.881 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=61.774 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-24244.229 grad(E)=0.744 E(BOND)=667.162 E(ANGL)=195.601 | | E(DIHE)=575.383 E(IMPR)=33.537 E(VDW )=1853.486 E(ELEC)=-27676.624 | | E(HARM)=44.127 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=61.924 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24247.605 grad(E)=0.583 E(BOND)=666.681 E(ANGL)=197.685 | | E(DIHE)=575.705 E(IMPR)=34.343 E(VDW )=1852.042 E(ELEC)=-27682.605 | | E(HARM)=46.093 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=61.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24247.738 grad(E)=0.696 E(BOND)=666.977 E(ANGL)=198.348 | | E(DIHE)=575.785 E(IMPR)=34.549 E(VDW )=1851.713 E(ELEC)=-27684.052 | | E(HARM)=46.592 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=61.040 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24250.398 grad(E)=0.817 E(BOND)=666.599 E(ANGL)=198.301 | | E(DIHE)=576.188 E(IMPR)=35.160 E(VDW )=1850.201 E(ELEC)=-27687.076 | | E(HARM)=48.386 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=60.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24250.459 grad(E)=0.705 E(BOND)=666.380 E(ANGL)=198.226 | | E(DIHE)=576.134 E(IMPR)=35.075 E(VDW )=1850.387 E(ELEC)=-27686.682 | | E(HARM)=48.141 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=60.366 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24253.599 grad(E)=0.580 E(BOND)=665.966 E(ANGL)=198.174 | | E(DIHE)=576.534 E(IMPR)=35.354 E(VDW )=1848.877 E(ELEC)=-27688.932 | | E(HARM)=49.465 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=59.907 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24303.063 grad(E)=0.605 E(BOND)=665.966 E(ANGL)=198.174 | | E(DIHE)=576.534 E(IMPR)=35.354 E(VDW )=1848.877 E(ELEC)=-27688.932 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=59.907 | | 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= 2 ------ stepsize= 0.0015 ----------------------- | Etotal =-24295.494 grad(E)=2.463 E(BOND)=672.788 E(ANGL)=200.430 | | E(DIHE)=576.368 E(IMPR)=36.347 E(VDW )=1847.869 E(ELEC)=-27693.591 | | E(HARM)=0.111 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=60.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24304.515 grad(E)=0.539 E(BOND)=665.356 E(ANGL)=198.299 | | E(DIHE)=576.480 E(IMPR)=35.629 E(VDW )=1848.570 E(ELEC)=-27690.267 | | E(HARM)=0.009 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=60.050 | | 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= 0.0004 ----------------------- | Etotal =-24306.202 grad(E)=0.396 E(BOND)=665.223 E(ANGL)=198.601 | | E(DIHE)=576.551 E(IMPR)=36.034 E(VDW )=1848.229 E(ELEC)=-27692.343 | | E(HARM)=0.036 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=60.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24306.681 grad(E)=0.573 E(BOND)=665.671 E(ANGL)=199.152 | | E(DIHE)=576.616 E(IMPR)=36.405 E(VDW )=1847.943 E(ELEC)=-27694.196 | | E(HARM)=0.081 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=60.311 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24308.955 grad(E)=0.639 E(BOND)=665.836 E(ANGL)=199.864 | | E(DIHE)=576.824 E(IMPR)=37.436 E(VDW )=1847.122 E(ELEC)=-27698.350 | | E(HARM)=0.247 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=60.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24308.960 grad(E)=0.670 E(BOND)=665.908 E(ANGL)=199.926 | | E(DIHE)=576.835 E(IMPR)=37.489 E(VDW )=1847.083 E(ELEC)=-27698.558 | | E(HARM)=0.259 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=60.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24311.656 grad(E)=0.554 E(BOND)=665.293 E(ANGL)=201.469 | | E(DIHE)=577.003 E(IMPR)=38.632 E(VDW )=1845.913 E(ELEC)=-27702.658 | | E(HARM)=0.571 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=60.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24311.756 grad(E)=0.648 E(BOND)=665.413 E(ANGL)=201.947 | | E(DIHE)=577.043 E(IMPR)=38.898 E(VDW )=1845.667 E(ELEC)=-27703.581 | | E(HARM)=0.663 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=60.899 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24314.338 grad(E)=0.654 E(BOND)=665.706 E(ANGL)=203.704 | | E(DIHE)=577.322 E(IMPR)=40.353 E(VDW )=1844.422 E(ELEC)=-27709.297 | | E(HARM)=1.267 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=60.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24314.340 grad(E)=0.641 E(BOND)=665.671 E(ANGL)=203.658 | | E(DIHE)=577.317 E(IMPR)=40.323 E(VDW )=1844.445 E(ELEC)=-27709.182 | | E(HARM)=1.253 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=60.991 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24316.871 grad(E)=0.637 E(BOND)=665.987 E(ANGL)=205.362 | | E(DIHE)=577.639 E(IMPR)=41.848 E(VDW )=1843.417 E(ELEC)=-27715.232 | | E(HARM)=2.048 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=60.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24316.872 grad(E)=0.643 E(BOND)=666.004 E(ANGL)=205.383 | | E(DIHE)=577.642 E(IMPR)=41.863 E(VDW )=1843.408 E(ELEC)=-27715.289 | | E(HARM)=2.057 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=60.635 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24319.446 grad(E)=0.645 E(BOND)=666.159 E(ANGL)=207.584 | | E(DIHE)=578.129 E(IMPR)=43.347 E(VDW )=1842.504 E(ELEC)=-27721.896 | | E(HARM)=3.107 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=60.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24319.448 grad(E)=0.664 E(BOND)=666.214 E(ANGL)=207.676 | | E(DIHE)=578.146 E(IMPR)=43.398 E(VDW )=1842.475 E(ELEC)=-27722.120 | | E(HARM)=3.147 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=60.207 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24322.565 grad(E)=0.565 E(BOND)=665.989 E(ANGL)=209.838 | | E(DIHE)=578.711 E(IMPR)=44.770 E(VDW )=1841.802 E(ELEC)=-27729.087 | | E(HARM)=4.451 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=59.762 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-24322.687 grad(E)=0.674 E(BOND)=666.276 E(ANGL)=210.497 | | E(DIHE)=578.848 E(IMPR)=45.106 E(VDW )=1841.660 E(ELEC)=-27730.749 | | E(HARM)=4.805 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=59.662 | | 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= 18 ------ stepsize= 0.0008 ----------------------- | Etotal =-24325.578 grad(E)=0.774 E(BOND)=666.697 E(ANGL)=212.549 | | E(DIHE)=579.570 E(IMPR)=46.467 E(VDW )=1840.302 E(ELEC)=-27738.301 | | E(HARM)=6.768 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=59.023 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24325.613 grad(E)=0.696 E(BOND)=666.453 E(ANGL)=212.285 | | E(DIHE)=579.498 E(IMPR)=46.330 E(VDW )=1840.427 E(ELEC)=-27737.561 | | E(HARM)=6.556 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=59.081 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24328.671 grad(E)=0.630 E(BOND)=665.906 E(ANGL)=213.824 | | E(DIHE)=580.101 E(IMPR)=47.124 E(VDW )=1839.122 E(ELEC)=-27743.407 | | E(HARM)=8.537 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=58.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24328.678 grad(E)=0.660 E(BOND)=665.964 E(ANGL)=213.936 | | E(DIHE)=580.132 E(IMPR)=47.166 E(VDW )=1839.059 E(ELEC)=-27743.706 | | E(HARM)=8.647 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=58.718 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24331.456 grad(E)=0.646 E(BOND)=665.004 E(ANGL)=214.577 | | E(DIHE)=580.610 E(IMPR)=47.593 E(VDW )=1837.728 E(ELEC)=-27747.746 | | E(HARM)=10.728 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=58.521 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24331.456 grad(E)=0.648 E(BOND)=665.007 E(ANGL)=214.581 | | E(DIHE)=580.611 E(IMPR)=47.595 E(VDW )=1837.723 E(ELEC)=-27747.761 | | E(HARM)=10.736 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=58.520 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24333.758 grad(E)=0.659 E(BOND)=666.161 E(ANGL)=215.583 | | E(DIHE)=581.072 E(IMPR)=47.692 E(VDW )=1836.055 E(ELEC)=-27752.768 | | E(HARM)=12.875 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=58.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24333.795 grad(E)=0.584 E(BOND)=665.871 E(ANGL)=215.398 | | E(DIHE)=581.019 E(IMPR)=47.678 E(VDW )=1836.234 E(ELEC)=-27752.207 | | E(HARM)=12.621 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=58.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24335.727 grad(E)=0.529 E(BOND)=665.639 E(ANGL)=214.935 | | E(DIHE)=581.358 E(IMPR)=47.543 E(VDW )=1835.097 E(ELEC)=-27754.054 | | E(HARM)=14.157 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=58.372 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24335.728 grad(E)=0.534 E(BOND)=665.649 E(ANGL)=214.935 | | E(DIHE)=581.362 E(IMPR)=47.542 E(VDW )=1835.085 E(ELEC)=-27754.075 | | E(HARM)=14.175 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=58.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24337.506 grad(E)=0.434 E(BOND)=665.010 E(ANGL)=214.314 | | E(DIHE)=581.456 E(IMPR)=47.323 E(VDW )=1834.298 E(ELEC)=-27755.139 | | E(HARM)=15.393 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=58.548 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24337.525 grad(E)=0.479 E(BOND)=665.037 E(ANGL)=214.290 | | E(DIHE)=581.467 E(IMPR)=47.302 E(VDW )=1834.214 E(ELEC)=-27755.259 | | E(HARM)=15.537 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=58.569 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24338.646 grad(E)=0.542 E(BOND)=665.049 E(ANGL)=214.456 | | E(DIHE)=581.619 E(IMPR)=47.104 E(VDW )=1833.466 E(ELEC)=-27757.051 | | E(HARM)=16.523 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=58.953 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24338.700 grad(E)=0.440 E(BOND)=664.884 E(ANGL)=214.377 | | E(DIHE)=581.592 E(IMPR)=47.136 E(VDW )=1833.593 E(ELEC)=-27756.735 | | E(HARM)=16.342 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=58.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24339.753 grad(E)=0.387 E(BOND)=664.313 E(ANGL)=214.469 | | E(DIHE)=581.642 E(IMPR)=47.007 E(VDW )=1833.204 E(ELEC)=-27757.603 | | E(HARM)=16.898 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=59.161 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24339.760 grad(E)=0.416 E(BOND)=664.314 E(ANGL)=214.496 | | E(DIHE)=581.647 E(IMPR)=46.997 E(VDW )=1833.172 E(ELEC)=-27757.678 | | E(HARM)=16.948 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=59.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24340.604 grad(E)=0.438 E(BOND)=664.222 E(ANGL)=214.336 | | E(DIHE)=581.658 E(IMPR)=46.998 E(VDW )=1832.942 E(ELEC)=-27758.637 | | E(HARM)=17.317 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=59.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24340.610 grad(E)=0.408 E(BOND)=664.190 E(ANGL)=214.334 | | E(DIHE)=581.657 E(IMPR)=46.997 E(VDW )=1832.958 E(ELEC)=-27758.565 | | E(HARM)=17.287 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=59.396 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24341.582 grad(E)=0.330 E(BOND)=664.218 E(ANGL)=213.898 | | E(DIHE)=581.712 E(IMPR)=47.147 E(VDW )=1832.450 E(ELEC)=-27759.254 | | E(HARM)=17.487 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=59.588 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24341.613 grad(E)=0.384 E(BOND)=664.324 E(ANGL)=213.848 | | E(DIHE)=581.724 E(IMPR)=47.181 E(VDW )=1832.347 E(ELEC)=-27759.399 | | E(HARM)=17.534 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=59.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24342.438 grad(E)=0.401 E(BOND)=665.133 E(ANGL)=212.717 | | E(DIHE)=581.891 E(IMPR)=47.460 E(VDW )=1831.529 E(ELEC)=-27759.642 | | E(HARM)=17.639 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=59.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24342.442 grad(E)=0.378 E(BOND)=665.051 E(ANGL)=212.774 | | E(DIHE)=581.881 E(IMPR)=47.442 E(VDW )=1831.578 E(ELEC)=-27759.628 | | E(HARM)=17.631 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=59.638 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24343.147 grad(E)=0.402 E(BOND)=665.399 E(ANGL)=212.485 | | E(DIHE)=582.079 E(IMPR)=47.752 E(VDW )=1830.802 E(ELEC)=-27760.077 | | E(HARM)=17.616 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=59.612 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23748 32.35713 21.95341 velocity [A/ps] : -0.01855 -0.02667 -0.01699 ang. mom. [amu A/ps] : 117770.86405 33039.54021 -93286.87641 kin. ener. [Kcal/mol] : 0.47406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23748 32.35713 21.95341 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22588.433 E(kin)=1772.330 temperature=100.692 | | Etotal =-24360.763 grad(E)=0.449 E(BOND)=665.399 E(ANGL)=212.485 | | E(DIHE)=582.079 E(IMPR)=47.752 E(VDW )=1830.802 E(ELEC)=-27760.077 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=59.612 | | 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 788599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20530.521 E(kin)=1438.687 temperature=81.736 | | Etotal =-21969.207 grad(E)=16.855 E(BOND)=1283.575 E(ANGL)=660.146 | | E(DIHE)=604.450 E(IMPR)=70.525 E(VDW )=1858.666 E(ELEC)=-26955.798 | | E(HARM)=436.690 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=65.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21387.326 E(kin)=1423.816 temperature=80.892 | | Etotal =-22811.142 grad(E)=13.115 E(BOND)=1012.201 E(ANGL)=515.594 | | E(DIHE)=592.009 E(IMPR)=61.313 E(VDW )=1886.659 E(ELEC)=-27307.994 | | E(HARM)=361.142 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=63.544 | | 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)=662.610 E(kin)=183.314 temperature=10.415 | | Etotal =579.008 grad(E)=2.551 E(BOND)=111.227 E(ANGL)=106.061 | | E(DIHE)=5.901 E(IMPR)=6.142 E(VDW )=35.175 E(ELEC)=294.305 | | E(HARM)=149.154 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=4.566 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20851.076 E(kin)=1775.486 temperature=100.871 | | Etotal =-22626.563 grad(E)=15.488 E(BOND)=1001.095 E(ANGL)=634.961 | | E(DIHE)=616.853 E(IMPR)=68.813 E(VDW )=1924.138 E(ELEC)=-27331.176 | | E(HARM)=393.343 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=61.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20622.658 E(kin)=1825.796 temperature=103.729 | | Etotal =-22448.454 grad(E)=14.890 E(BOND)=1088.394 E(ANGL)=601.632 | | E(DIHE)=613.584 E(IMPR)=72.504 E(VDW )=1857.464 E(ELEC)=-27164.424 | | E(HARM)=418.112 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=59.953 | | 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)=151.803 E(kin)=154.675 temperature=8.788 | | Etotal =221.927 grad(E)=1.835 E(BOND)=98.818 E(ANGL)=80.097 | | E(DIHE)=3.777 E(IMPR)=3.080 E(VDW )=45.147 E(ELEC)=137.146 | | E(HARM)=31.360 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=3.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21004.992 E(kin)=1624.806 temperature=92.310 | | Etotal =-22629.798 grad(E)=14.003 E(BOND)=1050.297 E(ANGL)=558.613 | | E(DIHE)=602.796 E(IMPR)=66.909 E(VDW )=1872.061 E(ELEC)=-27236.209 | | E(HARM)=389.627 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=61.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=614.188 E(kin)=262.985 temperature=14.941 | | Etotal =474.485 grad(E)=2.393 E(BOND)=111.891 E(ANGL)=103.358 | | E(DIHE)=11.870 E(IMPR)=7.411 E(VDW )=43.022 E(ELEC)=240.552 | | E(HARM)=111.474 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=4.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20745.215 E(kin)=1802.256 temperature=102.392 | | Etotal =-22547.471 grad(E)=14.030 E(BOND)=1073.979 E(ANGL)=545.702 | | E(DIHE)=610.166 E(IMPR)=68.009 E(VDW )=1910.478 E(ELEC)=-27240.727 | | E(HARM)=413.087 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=68.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20788.341 E(kin)=1743.942 temperature=99.079 | | Etotal =-22532.283 grad(E)=14.508 E(BOND)=1082.392 E(ANGL)=579.504 | | E(DIHE)=615.058 E(IMPR)=64.257 E(VDW )=1905.215 E(ELEC)=-27254.180 | | E(HARM)=403.436 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=68.192 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.014 E(kin)=115.987 temperature=6.590 | | Etotal =116.582 grad(E)=1.498 E(BOND)=86.624 E(ANGL)=52.207 | | E(DIHE)=2.350 E(IMPR)=1.753 E(VDW )=21.320 E(ELEC)=42.891 | | E(HARM)=11.704 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=3.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20932.775 E(kin)=1664.518 temperature=94.567 | | Etotal =-22597.293 grad(E)=14.171 E(BOND)=1060.995 E(ANGL)=565.577 | | E(DIHE)=606.884 E(IMPR)=66.025 E(VDW )=1883.113 E(ELEC)=-27242.199 | | E(HARM)=394.230 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=63.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=512.436 E(kin)=231.832 temperature=13.171 | | Etotal =395.897 grad(E)=2.150 E(BOND)=105.245 E(ANGL)=90.152 | | E(DIHE)=11.366 E(IMPR)=6.261 E(VDW )=40.369 E(ELEC)=198.146 | | E(HARM)=91.501 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=5.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20836.921 E(kin)=1764.661 temperature=100.256 | | Etotal =-22601.581 grad(E)=14.195 E(BOND)=1018.418 E(ANGL)=561.170 | | E(DIHE)=601.207 E(IMPR)=66.485 E(VDW )=1874.733 E(ELEC)=-27195.756 | | E(HARM)=403.343 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=64.811 | | 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)=-20779.695 E(kin)=1776.721 temperature=100.941 | | Etotal =-22556.416 grad(E)=14.519 E(BOND)=1058.404 E(ANGL)=578.953 | | E(DIHE)=605.866 E(IMPR)=70.416 E(VDW )=1897.459 E(ELEC)=-27241.113 | | E(HARM)=403.859 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=64.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.876 E(kin)=75.071 temperature=4.265 | | Etotal =75.703 grad(E)=0.832 E(BOND)=63.806 E(ANGL)=29.582 | | E(DIHE)=3.608 E(IMPR)=1.445 E(VDW )=10.700 E(ELEC)=37.189 | | E(HARM)=3.660 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=2.918 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20894.505 E(kin)=1692.569 temperature=96.160 | | Etotal =-22587.074 grad(E)=14.258 E(BOND)=1060.348 E(ANGL)=568.921 | | E(DIHE)=606.629 E(IMPR)=67.123 E(VDW )=1886.699 E(ELEC)=-27241.928 | | E(HARM)=396.637 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=64.128 | | 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 200 steps ----------------------- | E(kin)+E(total)=448.852 E(kin)=209.950 temperature=11.928 | | Etotal =345.394 grad(E)=1.914 E(BOND)=96.573 E(ANGL)=79.673 | | E(DIHE)=10.017 E(IMPR)=5.791 E(VDW )=35.909 E(ELEC)=172.605 | | E(HARM)=79.373 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=4.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23582 32.35635 21.95376 velocity [A/ps] : 0.00432 0.01347 -0.00173 ang. mom. [amu A/ps] : 147926.22557 68682.53186 8996.45446 kin. ener. [Kcal/mol] : 0.07168 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23582 32.35635 21.95376 velocity [A/ps] : 0.00355 -0.01552 0.00067 ang. mom. [amu A/ps] : -2476.22262-109904.92166 88682.83019 kin. ener. [Kcal/mol] : 0.08957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23582 32.35635 21.95376 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19450.115 E(kin)=3554.809 temperature=201.960 | | Etotal =-23004.925 grad(E)=13.823 E(BOND)=1018.418 E(ANGL)=561.170 | | E(DIHE)=601.207 E(IMPR)=66.485 E(VDW )=1874.733 E(ELEC)=-27195.756 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=64.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16837.458 E(kin)=3284.159 temperature=186.584 | | Etotal =-20121.616 grad(E)=22.538 E(BOND)=1825.144 E(ANGL)=989.033 | | E(DIHE)=612.773 E(IMPR)=86.277 E(VDW )=1845.110 E(ELEC)=-26402.723 | | E(HARM)=853.636 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=62.371 | | 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)=-17910.201 E(kin)=3089.218 temperature=175.508 | | Etotal =-20999.420 grad(E)=20.119 E(BOND)=1502.916 E(ANGL)=898.969 | | E(DIHE)=607.290 E(IMPR)=79.262 E(VDW )=1867.581 E(ELEC)=-26752.583 | | E(HARM)=720.532 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=69.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=862.742 E(kin)=226.514 temperature=12.869 | | Etotal =743.797 grad(E)=1.774 E(BOND)=138.541 E(ANGL)=111.719 | | E(DIHE)=4.385 E(IMPR)=5.184 E(VDW )=57.155 E(ELEC)=323.261 | | E(HARM)=287.041 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=3.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17180.058 E(kin)=3590.096 temperature=203.965 | | Etotal =-20770.154 grad(E)=21.891 E(BOND)=1543.726 E(ANGL)=1028.747 | | E(DIHE)=626.142 E(IMPR)=84.894 E(VDW )=1995.292 E(ELEC)=-26894.369 | | E(HARM)=770.218 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=67.929 | | 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)=-16933.168 E(kin)=3586.825 temperature=203.779 | | Etotal =-20519.994 grad(E)=21.694 E(BOND)=1633.016 E(ANGL)=997.038 | | E(DIHE)=620.978 E(IMPR)=82.668 E(VDW )=1902.067 E(ELEC)=-26625.653 | | E(HARM)=792.401 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=70.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.356 E(kin)=126.601 temperature=7.193 | | Etotal =207.061 grad(E)=0.982 E(BOND)=102.856 E(ANGL)=61.403 | | E(DIHE)=3.145 E(IMPR)=1.191 E(VDW )=46.215 E(ELEC)=163.106 | | E(HARM)=30.452 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=4.537 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17421.685 E(kin)=3338.022 temperature=189.644 | | Etotal =-20759.707 grad(E)=20.906 E(BOND)=1567.966 E(ANGL)=948.003 | | E(DIHE)=614.134 E(IMPR)=80.965 E(VDW )=1884.824 E(ELEC)=-26689.118 | | E(HARM)=756.466 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=69.882 | | 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 100 steps ----------------------- | E(kin)+E(total)=788.181 E(kin)=309.146 temperature=17.564 | | Etotal =596.252 grad(E)=1.636 E(BOND)=138.268 E(ANGL)=102.616 | | E(DIHE)=7.836 E(IMPR)=4.129 E(VDW )=54.759 E(ELEC)=263.777 | | E(HARM)=207.247 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=4.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16969.587 E(kin)=3463.599 temperature=196.778 | | Etotal =-20433.187 grad(E)=22.099 E(BOND)=1615.663 E(ANGL)=997.089 | | E(DIHE)=630.129 E(IMPR)=83.725 E(VDW )=1905.043 E(ELEC)=-26531.895 | | E(HARM)=782.297 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=74.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17103.059 E(kin)=3481.362 temperature=197.787 | | Etotal =-20584.421 grad(E)=21.455 E(BOND)=1618.542 E(ANGL)=979.420 | | E(DIHE)=627.487 E(IMPR)=80.070 E(VDW )=1923.023 E(ELEC)=-26681.207 | | E(HARM)=792.077 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=69.008 | | 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)=87.987 E(kin)=94.601 temperature=5.375 | | Etotal =131.875 grad(E)=0.844 E(BOND)=99.966 E(ANGL)=52.843 | | E(DIHE)=2.218 E(IMPR)=3.468 E(VDW )=28.548 E(ELEC)=97.125 | | E(HARM)=20.460 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=3.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17315.476 E(kin)=3385.802 temperature=192.358 | | Etotal =-20701.278 grad(E)=21.089 E(BOND)=1584.825 E(ANGL)=958.476 | | E(DIHE)=618.585 E(IMPR)=80.667 E(VDW )=1897.557 E(ELEC)=-26686.481 | | E(HARM)=768.337 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=69.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=662.793 E(kin)=266.952 temperature=15.166 | | Etotal =499.636 grad(E)=1.445 E(BOND)=129.015 E(ANGL)=90.389 | | E(DIHE)=9.066 E(IMPR)=3.944 E(VDW )=50.941 E(ELEC)=222.585 | | E(HARM)=170.457 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=3.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17182.867 E(kin)=3764.920 temperature=213.897 | | Etotal =-20947.787 grad(E)=19.852 E(BOND)=1436.142 E(ANGL)=889.020 | | E(DIHE)=619.530 E(IMPR)=73.977 E(VDW )=1980.071 E(ELEC)=-26736.446 | | E(HARM)=711.675 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=71.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17062.979 E(kin)=3562.667 temperature=202.407 | | Etotal =-20625.647 grad(E)=21.446 E(BOND)=1603.869 E(ANGL)=977.163 | | E(DIHE)=626.187 E(IMPR)=82.858 E(VDW )=1919.798 E(ELEC)=-26681.428 | | E(HARM)=767.085 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=71.508 | | 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)=58.607 E(kin)=83.178 temperature=4.726 | | Etotal =105.995 grad(E)=0.798 E(BOND)=81.697 E(ANGL)=45.582 | | E(DIHE)=3.413 E(IMPR)=3.529 E(VDW )=31.805 E(ELEC)=88.270 | | E(HARM)=16.360 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=5.630 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17252.352 E(kin)=3430.018 temperature=194.870 | | Etotal =-20682.370 grad(E)=21.179 E(BOND)=1589.586 E(ANGL)=963.147 | | E(DIHE)=620.486 E(IMPR)=81.214 E(VDW )=1903.117 E(ELEC)=-26685.218 | | E(HARM)=768.024 E(CDIH)=7.203 E(NCS )=0.000 E(NOE )=70.070 | | 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 200 steps ----------------------- | E(kin)+E(total)=585.050 E(kin)=247.068 temperature=14.037 | | Etotal =437.159 grad(E)=1.322 E(BOND)=119.249 E(ANGL)=81.930 | | E(DIHE)=8.683 E(IMPR)=3.960 E(VDW )=47.874 E(ELEC)=197.764 | | E(HARM)=147.847 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=4.517 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23590 32.35522 21.95183 velocity [A/ps] : -0.00169 -0.00366 -0.01135 ang. mom. [amu A/ps] : -8535.82071 180282.79680 91251.34072 kin. ener. [Kcal/mol] : 0.05122 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23590 32.35522 21.95183 velocity [A/ps] : -0.00795 0.01097 -0.02950 ang. mom. [amu A/ps] : 135850.75624 197657.11938 21920.56513 kin. ener. [Kcal/mol] : 0.37175 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23590 32.35522 21.95183 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16445.942 E(kin)=5213.520 temperature=296.197 | | Etotal =-21659.462 grad(E)=19.398 E(BOND)=1436.142 E(ANGL)=889.020 | | E(DIHE)=619.530 E(IMPR)=73.977 E(VDW )=1980.071 E(ELEC)=-26736.446 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=71.820 | | 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 788235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13134.479 E(kin)=5045.285 temperature=286.639 | | Etotal =-18179.765 grad(E)=27.386 E(BOND)=2295.306 E(ANGL)=1386.992 | | E(DIHE)=632.445 E(IMPR)=109.316 E(VDW )=1861.892 E(ELEC)=-25835.940 | | E(HARM)=1273.317 E(CDIH)=11.005 E(NCS )=0.000 E(NOE )=85.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14511.698 E(kin)=4736.285 temperature=269.084 | | Etotal =-19247.984 grad(E)=25.031 E(BOND)=1976.399 E(ANGL)=1277.488 | | E(DIHE)=625.356 E(IMPR)=92.210 E(VDW )=1957.321 E(ELEC)=-26311.498 | | E(HARM)=1052.549 E(CDIH)=8.785 E(NCS )=0.000 E(NOE )=73.407 | | 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)=1079.861 E(kin)=260.264 temperature=14.786 | | Etotal =932.664 grad(E)=1.722 E(BOND)=161.827 E(ANGL)=132.831 | | E(DIHE)=4.328 E(IMPR)=9.779 E(VDW )=93.173 E(ELEC)=372.351 | | E(HARM)=426.509 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13392.192 E(kin)=5361.093 temperature=304.581 | | Etotal =-18753.286 grad(E)=27.191 E(BOND)=2134.583 E(ANGL)=1441.433 | | E(DIHE)=638.193 E(IMPR)=99.711 E(VDW )=2078.665 E(ELEC)=-26360.954 | | E(HARM)=1133.903 E(CDIH)=11.481 E(NCS )=0.000 E(NOE )=69.699 | | 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)=-13142.185 E(kin)=5332.635 temperature=302.964 | | Etotal =-18474.819 grad(E)=26.847 E(BOND)=2169.504 E(ANGL)=1411.631 | | E(DIHE)=638.801 E(IMPR)=107.460 E(VDW )=1940.021 E(ELEC)=-26012.657 | | E(HARM)=1184.213 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=75.006 | | 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)=125.157 E(kin)=132.735 temperature=7.541 | | Etotal =206.410 grad(E)=0.885 E(BOND)=107.465 E(ANGL)=75.810 | | E(DIHE)=4.515 E(IMPR)=4.185 E(VDW )=71.569 E(ELEC)=182.843 | | E(HARM)=34.031 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=5.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13826.941 E(kin)=5034.460 temperature=286.024 | | Etotal =-18861.401 grad(E)=25.939 E(BOND)=2072.952 E(ANGL)=1344.559 | | E(DIHE)=632.078 E(IMPR)=99.835 E(VDW )=1948.671 E(ELEC)=-26162.078 | | E(HARM)=1118.381 E(CDIH)=9.993 E(NCS )=0.000 E(NOE )=74.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1029.453 E(kin)=362.748 temperature=20.609 | | Etotal =778.254 grad(E)=1.643 E(BOND)=167.901 E(ANGL)=127.257 | | E(DIHE)=8.047 E(IMPR)=10.710 E(VDW )=83.525 E(ELEC)=329.189 | | E(HARM)=309.625 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13258.161 E(kin)=5171.734 temperature=293.823 | | Etotal =-18429.895 grad(E)=27.033 E(BOND)=2196.227 E(ANGL)=1426.980 | | E(DIHE)=641.014 E(IMPR)=96.820 E(VDW )=2011.808 E(ELEC)=-26054.450 | | E(HARM)=1178.869 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=66.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13385.872 E(kin)=5252.369 temperature=298.404 | | Etotal =-18638.241 grad(E)=26.498 E(BOND)=2133.289 E(ANGL)=1366.004 | | E(DIHE)=640.783 E(IMPR)=89.932 E(VDW )=2010.010 E(ELEC)=-26112.718 | | E(HARM)=1148.551 E(CDIH)=10.369 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.204 E(kin)=106.945 temperature=6.076 | | Etotal =137.918 grad(E)=0.823 E(BOND)=116.944 E(ANGL)=61.619 | | E(DIHE)=1.186 E(IMPR)=2.967 E(VDW )=29.684 E(ELEC)=104.859 | | E(HARM)=25.229 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=6.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13679.918 E(kin)=5107.097 temperature=290.150 | | Etotal =-18787.015 grad(E)=26.125 E(BOND)=2093.064 E(ANGL)=1351.708 | | E(DIHE)=634.980 E(IMPR)=96.534 E(VDW )=1969.118 E(ELEC)=-26145.624 | | E(HARM)=1128.438 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=74.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=866.883 E(kin)=319.513 temperature=18.153 | | Etotal =648.994 grad(E)=1.447 E(BOND)=155.440 E(ANGL)=110.291 | | E(DIHE)=7.777 E(IMPR)=10.060 E(VDW )=76.032 E(ELEC)=276.496 | | E(HARM)=253.626 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=6.166 | | 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 787911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13452.375 E(kin)=5559.263 temperature=315.840 | | Etotal =-19011.638 grad(E)=25.151 E(BOND)=1934.009 E(ANGL)=1295.650 | | E(DIHE)=623.415 E(IMPR)=95.046 E(VDW )=1983.982 E(ELEC)=-26146.023 | | E(HARM)=1119.476 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=73.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13328.018 E(kin)=5321.830 temperature=302.350 | | Etotal =-18649.849 grad(E)=26.571 E(BOND)=2128.850 E(ANGL)=1390.485 | | E(DIHE)=631.120 E(IMPR)=99.406 E(VDW )=1963.262 E(ELEC)=-26123.622 | | E(HARM)=1175.572 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=73.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.267 E(kin)=82.973 temperature=4.714 | | Etotal =110.226 grad(E)=0.586 E(BOND)=97.182 E(ANGL)=46.510 | | E(DIHE)=4.669 E(IMPR)=2.252 E(VDW )=25.922 E(ELEC)=96.185 | | E(HARM)=21.614 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13591.943 E(kin)=5160.780 temperature=293.200 | | Etotal =-18752.723 grad(E)=26.237 E(BOND)=2102.011 E(ANGL)=1361.402 | | E(DIHE)=634.015 E(IMPR)=97.252 E(VDW )=1967.654 E(ELEC)=-26140.124 | | E(HARM)=1140.221 E(CDIH)=10.428 E(NCS )=0.000 E(NOE )=74.418 | | 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)=766.604 E(kin)=294.844 temperature=16.751 | | Etotal =567.856 grad(E)=1.301 E(BOND)=143.953 E(ANGL)=99.728 | | E(DIHE)=7.321 E(IMPR)=8.872 E(VDW )=67.157 E(ELEC)=244.420 | | E(HARM)=220.858 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=5.862 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23524 32.35431 21.95166 velocity [A/ps] : 0.02607 0.00665 0.00740 ang. mom. [amu A/ps] :-101442.01105-181068.76418 242607.60431 kin. ener. [Kcal/mol] : 0.27475 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23524 32.35431 21.95166 velocity [A/ps] : 0.03795 -0.02458 -0.02920 ang. mom. [amu A/ps] : 303071.72129-104485.87982 -78889.58680 kin. ener. [Kcal/mol] : 1.02243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23524 32.35431 21.95166 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13097.483 E(kin)=7033.631 temperature=399.603 | | Etotal =-20131.115 grad(E)=24.607 E(BOND)=1934.009 E(ANGL)=1295.650 | | E(DIHE)=623.415 E(IMPR)=95.046 E(VDW )=1983.982 E(ELEC)=-26146.023 | | E(HARM)=0.000 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=73.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9290.064 E(kin)=6728.435 temperature=382.264 | | Etotal =-16018.499 grad(E)=32.206 E(BOND)=2915.397 E(ANGL)=1895.948 | | E(DIHE)=640.466 E(IMPR)=114.306 E(VDW )=1873.371 E(ELEC)=-25251.195 | | E(HARM)=1700.230 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=78.866 | | 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)=-10922.843 E(kin)=6411.176 temperature=364.239 | | Etotal =-17334.019 grad(E)=29.807 E(BOND)=2507.369 E(ANGL)=1691.524 | | E(DIHE)=631.584 E(IMPR)=103.230 E(VDW )=1983.083 E(ELEC)=-25696.944 | | E(HARM)=1354.492 E(CDIH)=11.280 E(NCS )=0.000 E(NOE )=80.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1260.312 E(kin)=284.606 temperature=16.169 | | Etotal =1118.862 grad(E)=1.682 E(BOND)=183.431 E(ANGL)=168.928 | | E(DIHE)=5.354 E(IMPR)=8.260 E(VDW )=82.228 E(ELEC)=352.788 | | E(HARM)=564.118 E(CDIH)=3.459 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 | ------------------------------------------------------------------------------- NBONDS: found 786756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9642.643 E(kin)=7008.894 temperature=398.198 | | Etotal =-16651.536 grad(E)=32.557 E(BOND)=2760.746 E(ANGL)=1944.458 | | E(DIHE)=651.984 E(IMPR)=119.920 E(VDW )=1995.011 E(ELEC)=-25713.702 | | E(HARM)=1496.846 E(CDIH)=16.473 E(NCS )=0.000 E(NOE )=76.728 | | 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)=-9352.292 E(kin)=7110.112 temperature=403.948 | | Etotal =-16462.404 grad(E)=31.608 E(BOND)=2735.685 E(ANGL)=1853.435 | | E(DIHE)=648.237 E(IMPR)=117.354 E(VDW )=1915.978 E(ELEC)=-25353.500 | | E(HARM)=1528.179 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=77.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.491 E(kin)=144.185 temperature=8.192 | | Etotal =233.615 grad(E)=1.060 E(BOND)=113.851 E(ANGL)=89.061 | | E(DIHE)=3.844 E(IMPR)=2.700 E(VDW )=44.963 E(ELEC)=176.380 | | E(HARM)=60.754 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=4.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10137.567 E(kin)=6760.644 temperature=384.094 | | Etotal =-16898.212 grad(E)=30.707 E(BOND)=2621.527 E(ANGL)=1772.479 | | E(DIHE)=639.911 E(IMPR)=110.292 E(VDW )=1949.530 E(ELEC)=-25525.222 | | E(HARM)=1441.335 E(CDIH)=12.951 E(NCS )=0.000 E(NOE )=78.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1192.549 E(kin)=415.960 temperature=23.632 | | Etotal =918.228 grad(E)=1.670 E(BOND)=190.622 E(ANGL)=157.442 | | E(DIHE)=9.542 E(IMPR)=9.361 E(VDW )=74.279 E(ELEC)=327.526 | | E(HARM)=410.490 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=4.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9498.562 E(kin)=6994.316 temperature=397.369 | | Etotal =-16492.878 grad(E)=31.562 E(BOND)=2725.751 E(ANGL)=1825.207 | | E(DIHE)=645.240 E(IMPR)=116.808 E(VDW )=1934.767 E(ELEC)=-25421.104 | | E(HARM)=1574.356 E(CDIH)=16.907 E(NCS )=0.000 E(NOE )=89.190 | | 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)=-9650.566 E(kin)=7012.988 temperature=398.430 | | Etotal =-16663.554 grad(E)=31.290 E(BOND)=2697.143 E(ANGL)=1818.614 | | E(DIHE)=647.488 E(IMPR)=111.014 E(VDW )=1928.711 E(ELEC)=-25489.966 | | E(HARM)=1530.034 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=79.109 | | 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 50 steps ----------------------- | E(kin)+E(total)=58.944 E(kin)=121.821 temperature=6.921 | | Etotal =148.844 grad(E)=0.945 E(BOND)=117.357 E(ANGL)=84.300 | | E(DIHE)=3.182 E(IMPR)=3.466 E(VDW )=28.918 E(ELEC)=83.890 | | E(HARM)=38.424 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=4.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9975.234 E(kin)=6844.759 temperature=388.873 | | Etotal =-16819.992 grad(E)=30.901 E(BOND)=2646.732 E(ANGL)=1787.858 | | E(DIHE)=642.436 E(IMPR)=110.533 E(VDW )=1942.591 E(ELEC)=-25513.470 | | E(HARM)=1470.901 E(CDIH)=13.401 E(NCS )=0.000 E(NOE )=79.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1000.989 E(kin)=366.669 temperature=20.832 | | Etotal =762.703 grad(E)=1.494 E(BOND)=173.453 E(ANGL)=139.166 | | E(DIHE)=8.766 E(IMPR)=7.908 E(VDW )=63.666 E(ELEC)=272.282 | | E(HARM)=338.489 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=4.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9695.894 E(kin)=7331.657 temperature=416.535 | | Etotal =-17027.551 grad(E)=29.348 E(BOND)=2434.145 E(ANGL)=1697.547 | | E(DIHE)=636.592 E(IMPR)=116.766 E(VDW )=2012.895 E(ELEC)=-25492.555 | | E(HARM)=1477.987 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=77.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9560.184 E(kin)=7081.110 temperature=402.300 | | Etotal =-16641.294 grad(E)=31.331 E(BOND)=2690.346 E(ANGL)=1806.237 | | E(DIHE)=644.854 E(IMPR)=115.476 E(VDW )=2004.538 E(ELEC)=-25530.613 | | E(HARM)=1533.108 E(CDIH)=13.675 E(NCS )=0.000 E(NOE )=81.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.245 E(kin)=121.065 temperature=6.878 | | Etotal =141.768 grad(E)=0.981 E(BOND)=124.991 E(ANGL)=81.478 | | E(DIHE)=3.884 E(IMPR)=4.092 E(VDW )=27.338 E(ELEC)=120.428 | | E(HARM)=21.550 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=8.519 | | 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)=-9871.471 E(kin)=6903.847 temperature=392.230 | | Etotal =-16775.318 grad(E)=31.009 E(BOND)=2657.636 E(ANGL)=1792.452 | | E(DIHE)=643.041 E(IMPR)=111.769 E(VDW )=1958.077 E(ELEC)=-25517.756 | | E(HARM)=1486.453 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=79.541 | | 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 200 steps ----------------------- | E(kin)+E(total)=885.686 E(kin)=339.076 temperature=19.264 | | Etotal =668.804 grad(E)=1.396 E(BOND)=163.789 E(ANGL)=127.469 | | E(DIHE)=7.905 E(IMPR)=7.462 E(VDW )=62.820 E(ELEC)=243.483 | | E(HARM)=294.572 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=6.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23248 32.35751 21.94915 velocity [A/ps] : -0.03036 -0.00661 0.01982 ang. mom. [amu A/ps] :-106108.08191 5119.63783 -83266.00182 kin. ener. [Kcal/mol] : 0.47935 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23248 32.35751 21.94915 velocity [A/ps] : 0.03695 0.01511 -0.00767 ang. mom. [amu A/ps] : 225238.66151 54590.32026 407745.54450 kin. ener. [Kcal/mol] : 0.58310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23248 32.35751 21.94915 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9628.485 E(kin)=8877.053 temperature=504.334 | | Etotal =-18505.538 grad(E)=28.798 E(BOND)=2434.145 E(ANGL)=1697.547 | | E(DIHE)=636.592 E(IMPR)=116.766 E(VDW )=2012.895 E(ELEC)=-25492.555 | | E(HARM)=0.000 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=77.777 | | 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 786772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5487.397 E(kin)=8513.545 temperature=483.682 | | Etotal =-14000.942 grad(E)=35.761 E(BOND)=3405.860 E(ANGL)=2295.441 | | E(DIHE)=660.989 E(IMPR)=138.172 E(VDW )=1746.520 E(ELEC)=-24446.405 | | E(HARM)=2105.498 E(CDIH)=16.500 E(NCS )=0.000 E(NOE )=76.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7323.297 E(kin)=8116.768 temperature=461.140 | | Etotal =-15440.065 grad(E)=33.407 E(BOND)=3007.057 E(ANGL)=2106.187 | | E(DIHE)=648.543 E(IMPR)=123.087 E(VDW )=1959.682 E(ELEC)=-25045.473 | | E(HARM)=1657.038 E(CDIH)=15.733 E(NCS )=0.000 E(NOE )=88.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1406.280 E(kin)=329.059 temperature=18.695 | | Etotal =1285.318 grad(E)=1.698 E(BOND)=191.401 E(ANGL)=181.240 | | E(DIHE)=6.842 E(IMPR)=6.214 E(VDW )=156.142 E(ELEC)=436.856 | | E(HARM)=715.101 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=9.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5605.850 E(kin)=8759.818 temperature=497.673 | | Etotal =-14365.668 grad(E)=35.930 E(BOND)=3279.522 E(ANGL)=2442.553 | | E(DIHE)=665.148 E(IMPR)=143.838 E(VDW )=1983.711 E(ELEC)=-24855.392 | | E(HARM)=1868.710 E(CDIH)=16.603 E(NCS )=0.000 E(NOE )=89.639 | | 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)=-5447.435 E(kin)=8827.377 temperature=501.511 | | Etotal =-14274.811 grad(E)=35.299 E(BOND)=3275.683 E(ANGL)=2283.562 | | E(DIHE)=664.939 E(IMPR)=134.162 E(VDW )=1854.539 E(ELEC)=-24488.918 | | E(HARM)=1897.330 E(CDIH)=15.981 E(NCS )=0.000 E(NOE )=87.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.552 E(kin)=158.933 temperature=9.030 | | Etotal =196.015 grad(E)=0.947 E(BOND)=139.463 E(ANGL)=93.712 | | E(DIHE)=2.699 E(IMPR)=6.191 E(VDW )=75.794 E(ELEC)=170.343 | | E(HARM)=74.520 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=4.928 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6385.366 E(kin)=8472.072 temperature=481.326 | | Etotal =-14857.438 grad(E)=34.353 E(BOND)=3141.370 E(ANGL)=2194.874 | | E(DIHE)=656.741 E(IMPR)=128.624 E(VDW )=1907.111 E(ELEC)=-24767.195 | | E(HARM)=1777.184 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=87.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1368.977 E(kin)=439.330 temperature=24.960 | | Etotal =1088.433 grad(E)=1.669 E(BOND)=214.667 E(ANGL)=169.353 | | E(DIHE)=9.709 E(IMPR)=8.314 E(VDW )=133.515 E(ELEC)=432.860 | | E(HARM)=522.395 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=7.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5752.498 E(kin)=8789.728 temperature=499.373 | | Etotal =-14542.226 grad(E)=34.909 E(BOND)=3128.565 E(ANGL)=2261.564 | | E(DIHE)=666.486 E(IMPR)=127.893 E(VDW )=2027.526 E(ELEC)=-24719.154 | | E(HARM)=1863.282 E(CDIH)=14.942 E(NCS )=0.000 E(NOE )=86.671 | | 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)=-5734.290 E(kin)=8824.024 temperature=501.321 | | Etotal =-14558.314 grad(E)=34.938 E(BOND)=3225.048 E(ANGL)=2242.387 | | E(DIHE)=667.152 E(IMPR)=128.570 E(VDW )=2008.476 E(ELEC)=-24804.495 | | E(HARM)=1870.377 E(CDIH)=15.788 E(NCS )=0.000 E(NOE )=88.384 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.643 E(kin)=118.041 temperature=6.706 | | Etotal =114.865 grad(E)=0.765 E(BOND)=124.489 E(ANGL)=83.798 | | E(DIHE)=1.887 E(IMPR)=6.132 E(VDW )=17.329 E(ELEC)=99.951 | | E(HARM)=16.598 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=5.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6168.341 E(kin)=8589.389 temperature=487.991 | | Etotal =-14757.730 grad(E)=34.548 E(BOND)=3169.263 E(ANGL)=2210.712 | | E(DIHE)=660.211 E(IMPR)=128.606 E(VDW )=1940.899 E(ELEC)=-24779.629 | | E(HARM)=1808.248 E(CDIH)=15.834 E(NCS )=0.000 E(NOE )=88.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1159.520 E(kin)=401.055 temperature=22.785 | | Etotal =902.259 grad(E)=1.459 E(BOND)=193.502 E(ANGL)=148.198 | | E(DIHE)=9.387 E(IMPR)=7.656 E(VDW )=119.447 E(ELEC)=358.540 | | E(HARM)=428.897 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=7.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5822.397 E(kin)=9096.108 temperature=516.779 | | Etotal =-14918.506 grad(E)=33.407 E(BOND)=3031.575 E(ANGL)=2127.711 | | E(DIHE)=649.780 E(IMPR)=131.198 E(VDW )=1986.403 E(ELEC)=-24706.679 | | E(HARM)=1757.714 E(CDIH)=15.417 E(NCS )=0.000 E(NOE )=88.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5798.583 E(kin)=8818.341 temperature=500.998 | | Etotal =-14616.924 grad(E)=34.877 E(BOND)=3201.379 E(ANGL)=2240.023 | | E(DIHE)=659.747 E(IMPR)=123.713 E(VDW )=1968.906 E(ELEC)=-24770.270 | | E(HARM)=1860.522 E(CDIH)=15.997 E(NCS )=0.000 E(NOE )=83.058 | | 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)=45.305 E(kin)=123.787 temperature=7.033 | | Etotal =129.957 grad(E)=0.873 E(BOND)=131.014 E(ANGL)=77.140 | | E(DIHE)=5.573 E(IMPR)=4.446 E(VDW )=42.042 E(ELEC)=102.907 | | E(HARM)=38.544 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=3.710 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6075.901 E(kin)=8646.627 temperature=491.243 | | Etotal =-14722.529 grad(E)=34.630 E(BOND)=3177.292 E(ANGL)=2218.040 | | E(DIHE)=660.095 E(IMPR)=127.383 E(VDW )=1947.901 E(ELEC)=-24777.289 | | E(HARM)=1821.317 E(CDIH)=15.875 E(NCS )=0.000 E(NOE )=86.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1017.110 E(kin)=366.460 temperature=20.820 | | Etotal =786.444 grad(E)=1.344 E(BOND)=180.463 E(ANGL)=134.613 | | E(DIHE)=8.596 E(IMPR)=7.307 E(VDW )=106.253 E(ELEC)=314.765 | | E(HARM)=372.624 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=6.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : -0.02624 -0.02124 0.08143 ang. mom. [amu A/ps] :-239011.06898-175871.67145 209674.38390 kin. ener. [Kcal/mol] : 2.74191 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : -0.01633 0.03373 -0.00297 ang. mom. [amu A/ps] :-296025.00038 8568.35412 222984.49265 kin. ener. [Kcal/mol] : 0.49855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/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 14983 exclusions, 5043 interactions(1-4) and 9940 GB exclusions NBONDS: found 786497 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)=-6472.596 E(kin)=8904.064 temperature=505.868 | | Etotal =-15376.660 grad(E)=32.908 E(BOND)=3031.575 E(ANGL)=2127.711 | | E(DIHE)=1949.341 E(IMPR)=131.198 E(VDW )=1986.403 E(ELEC)=-24706.679 | | E(HARM)=0.000 E(CDIH)=15.417 E(NCS )=0.000 E(NOE )=88.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5212.499 E(kin)=8615.602 temperature=489.480 | | Etotal =-13828.101 grad(E)=35.006 E(BOND)=3237.434 E(ANGL)=2406.000 | | E(DIHE)=1848.684 E(IMPR)=145.340 E(VDW )=1403.861 E(ELEC)=-22978.339 | | E(HARM)=0.000 E(CDIH)=11.593 E(NCS )=0.000 E(NOE )=97.325 | | 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)=-5922.066 E(kin)=8640.375 temperature=490.887 | | Etotal =-14562.441 grad(E)=34.011 E(BOND)=3155.975 E(ANGL)=2294.812 | | E(DIHE)=1876.760 E(IMPR)=145.319 E(VDW )=1814.911 E(ELEC)=-23961.871 | | E(HARM)=0.000 E(CDIH)=18.454 E(NCS )=0.000 E(NOE )=93.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=419.542 E(kin)=102.462 temperature=5.821 | | Etotal =456.389 grad(E)=0.562 E(BOND)=97.368 E(ANGL)=79.721 | | E(DIHE)=26.456 E(IMPR)=5.936 E(VDW )=190.832 E(ELEC)=547.961 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=6.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4430.187 E(kin)=8805.082 temperature=500.245 | | Etotal =-13235.269 grad(E)=35.292 E(BOND)=3160.977 E(ANGL)=2548.025 | | E(DIHE)=1862.597 E(IMPR)=169.168 E(VDW )=737.995 E(ELEC)=-21832.570 | | E(HARM)=0.000 E(CDIH)=17.893 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4804.700 E(kin)=8710.909 temperature=494.895 | | Etotal =-13515.609 grad(E)=34.976 E(BOND)=3247.530 E(ANGL)=2469.851 | | E(DIHE)=1849.646 E(IMPR)=161.720 E(VDW )=1050.993 E(ELEC)=-22412.873 | | E(HARM)=0.000 E(CDIH)=20.737 E(NCS )=0.000 E(NOE )=96.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.015 E(kin)=91.418 temperature=5.194 | | Etotal =240.750 grad(E)=0.414 E(BOND)=102.570 E(ANGL)=65.698 | | E(DIHE)=10.535 E(IMPR)=13.478 E(VDW )=175.649 E(ELEC)=318.407 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=5.080 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5363.383 E(kin)=8675.642 temperature=492.891 | | Etotal =-14039.025 grad(E)=34.494 E(BOND)=3201.753 E(ANGL)=2382.332 | | E(DIHE)=1863.203 E(IMPR)=153.519 E(VDW )=1432.952 E(ELEC)=-23187.372 | | E(HARM)=0.000 E(CDIH)=19.596 E(NCS )=0.000 E(NOE )=94.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=652.786 E(kin)=103.303 temperature=5.869 | | Etotal =638.036 grad(E)=0.690 E(BOND)=109.982 E(ANGL)=113.998 | | E(DIHE)=24.274 E(IMPR)=13.255 E(VDW )=423.707 E(ELEC)=894.802 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=6.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4081.474 E(kin)=8805.475 temperature=500.267 | | Etotal =-12886.949 grad(E)=35.903 E(BOND)=3209.252 E(ANGL)=2657.692 | | E(DIHE)=1828.952 E(IMPR)=201.616 E(VDW )=549.335 E(ELEC)=-21441.097 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=98.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4202.315 E(kin)=8760.485 temperature=497.711 | | Etotal =-12962.800 grad(E)=35.501 E(BOND)=3289.842 E(ANGL)=2602.170 | | E(DIHE)=1842.664 E(IMPR)=185.346 E(VDW )=639.097 E(ELEC)=-21635.641 | | E(HARM)=0.000 E(CDIH)=19.761 E(NCS )=0.000 E(NOE )=93.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.334 E(kin)=87.350 temperature=4.963 | | Etotal =106.511 grad(E)=0.442 E(BOND)=83.380 E(ANGL)=51.950 | | E(DIHE)=11.547 E(IMPR)=9.375 E(VDW )=60.316 E(ELEC)=111.334 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=10.814 | | 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)=-4976.361 E(kin)=8703.923 temperature=494.498 | | Etotal =-13680.283 grad(E)=34.830 E(BOND)=3231.116 E(ANGL)=2455.611 | | E(DIHE)=1856.357 E(IMPR)=164.128 E(VDW )=1168.334 E(ELEC)=-22670.128 | | E(HARM)=0.000 E(CDIH)=19.651 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 150 steps ----------------------- | E(kin)+E(total)=766.083 E(kin)=106.101 temperature=6.028 | | Etotal =729.771 grad(E)=0.780 E(BOND)=110.027 E(ANGL)=142.489 | | E(DIHE)=23.044 E(IMPR)=19.275 E(VDW )=510.826 E(ELEC)=1035.854 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=8.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3873.963 E(kin)=8836.999 temperature=502.058 | | Etotal =-12710.962 grad(E)=35.797 E(BOND)=3267.609 E(ANGL)=2570.170 | | E(DIHE)=1844.686 E(IMPR)=169.288 E(VDW )=587.835 E(ELEC)=-21281.988 | | E(HARM)=0.000 E(CDIH)=35.065 E(NCS )=0.000 E(NOE )=96.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3948.040 E(kin)=8776.955 temperature=498.647 | | Etotal =-12724.994 grad(E)=35.706 E(BOND)=3314.639 E(ANGL)=2651.075 | | E(DIHE)=1843.995 E(IMPR)=191.030 E(VDW )=585.108 E(ELEC)=-21430.949 | | E(HARM)=0.000 E(CDIH)=20.811 E(NCS )=0.000 E(NOE )=99.297 | | 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)=66.846 E(kin)=96.864 temperature=5.503 | | Etotal =102.215 grad(E)=0.463 E(BOND)=92.324 E(ANGL)=53.430 | | E(DIHE)=11.977 E(IMPR)=7.924 E(VDW )=16.861 E(ELEC)=73.836 | | E(HARM)=0.000 E(CDIH)=5.974 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 200 steps ----------------------------- | E(kin)+E(total)=-4719.280 E(kin)=8722.181 temperature=495.535 | | Etotal =-13441.461 grad(E)=35.049 E(BOND)=3251.996 E(ANGL)=2504.477 | | E(DIHE)=1853.266 E(IMPR)=170.854 E(VDW )=1022.527 E(ELEC)=-22360.334 | | E(HARM)=0.000 E(CDIH)=19.941 E(NCS )=0.000 E(NOE )=95.811 | | 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 200 steps ----------------------- | E(kin)+E(total)=799.719 E(kin)=108.576 temperature=6.169 | | Etotal =757.063 grad(E)=0.808 E(BOND)=111.886 E(ANGL)=152.002 | | E(DIHE)=21.513 E(IMPR)=20.737 E(VDW )=509.468 E(ELEC)=1045.958 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=7.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3684.390 E(kin)=8798.091 temperature=499.848 | | Etotal =-12482.481 grad(E)=35.554 E(BOND)=3373.836 E(ANGL)=2589.506 | | E(DIHE)=1846.093 E(IMPR)=190.450 E(VDW )=527.209 E(ELEC)=-21113.402 | | E(HARM)=0.000 E(CDIH)=17.760 E(NCS )=0.000 E(NOE )=86.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3754.799 E(kin)=8775.048 temperature=498.539 | | Etotal =-12529.847 grad(E)=35.910 E(BOND)=3340.874 E(ANGL)=2627.599 | | E(DIHE)=1841.217 E(IMPR)=182.332 E(VDW )=568.080 E(ELEC)=-21203.856 | | E(HARM)=0.000 E(CDIH)=19.780 E(NCS )=0.000 E(NOE )=94.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.757 E(kin)=71.433 temperature=4.058 | | Etotal =81.791 grad(E)=0.292 E(BOND)=80.898 E(ANGL)=51.156 | | E(DIHE)=9.239 E(IMPR)=8.816 E(VDW )=26.153 E(ELEC)=76.855 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=7.006 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4526.384 E(kin)=8732.754 temperature=496.136 | | Etotal =-13259.138 grad(E)=35.221 E(BOND)=3269.772 E(ANGL)=2529.101 | | E(DIHE)=1850.856 E(IMPR)=173.149 E(VDW )=931.638 E(ELEC)=-22129.038 | | E(HARM)=0.000 E(CDIH)=19.908 E(NCS )=0.000 E(NOE )=95.474 | | 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 250 steps ----------------------- | E(kin)+E(total)=813.212 E(kin)=104.397 temperature=5.931 | | Etotal =769.948 grad(E)=0.812 E(BOND)=112.194 E(ANGL)=146.398 | | E(DIHE)=20.262 E(IMPR)=19.510 E(VDW )=490.740 E(ELEC)=1044.219 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=7.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3661.801 E(kin)=8737.357 temperature=496.397 | | Etotal =-12399.158 grad(E)=36.112 E(BOND)=3445.737 E(ANGL)=2558.609 | | E(DIHE)=1847.287 E(IMPR)=183.366 E(VDW )=571.163 E(ELEC)=-21122.374 | | E(HARM)=0.000 E(CDIH)=14.401 E(NCS )=0.000 E(NOE )=102.654 | | 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)=-3633.631 E(kin)=8798.048 temperature=499.845 | | Etotal =-12431.678 grad(E)=35.935 E(BOND)=3355.755 E(ANGL)=2608.208 | | E(DIHE)=1852.325 E(IMPR)=186.862 E(VDW )=531.289 E(ELEC)=-21082.668 | | E(HARM)=0.000 E(CDIH)=20.664 E(NCS )=0.000 E(NOE )=95.888 | | 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)=27.946 E(kin)=64.521 temperature=3.666 | | Etotal =62.062 grad(E)=0.154 E(BOND)=72.299 E(ANGL)=40.095 | | E(DIHE)=5.363 E(IMPR)=6.012 E(VDW )=23.983 E(ELEC)=51.442 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=5.372 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4377.592 E(kin)=8743.636 temperature=496.754 | | Etotal =-13121.228 grad(E)=35.340 E(BOND)=3284.102 E(ANGL)=2542.286 | | E(DIHE)=1851.101 E(IMPR)=175.435 E(VDW )=864.913 E(ELEC)=-21954.643 | | E(HARM)=0.000 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=95.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=813.585 E(kin)=101.824 temperature=5.785 | | Etotal =767.955 grad(E)=0.790 E(BOND)=111.299 E(ANGL)=137.831 | | E(DIHE)=18.634 E(IMPR)=18.691 E(VDW )=472.277 E(ELEC)=1030.131 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=7.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3647.554 E(kin)=8772.084 temperature=498.370 | | Etotal =-12419.638 grad(E)=35.672 E(BOND)=3415.347 E(ANGL)=2615.200 | | E(DIHE)=1831.673 E(IMPR)=181.969 E(VDW )=628.404 E(ELEC)=-21234.514 | | E(HARM)=0.000 E(CDIH)=32.678 E(NCS )=0.000 E(NOE )=109.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3642.890 E(kin)=8798.250 temperature=499.857 | | Etotal =-12441.141 grad(E)=35.884 E(BOND)=3327.389 E(ANGL)=2615.771 | | E(DIHE)=1835.303 E(IMPR)=180.720 E(VDW )=540.090 E(ELEC)=-21060.932 | | E(HARM)=0.000 E(CDIH)=19.631 E(NCS )=0.000 E(NOE )=100.888 | | 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)=17.219 E(kin)=57.783 temperature=3.283 | | Etotal =57.266 grad(E)=0.281 E(BOND)=62.376 E(ANGL)=41.343 | | E(DIHE)=5.998 E(IMPR)=4.148 E(VDW )=35.110 E(ELEC)=69.822 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=9.342 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4272.635 E(kin)=8751.438 temperature=497.197 | | Etotal =-13024.073 grad(E)=35.418 E(BOND)=3290.286 E(ANGL)=2552.784 | | E(DIHE)=1848.844 E(IMPR)=176.190 E(VDW )=818.510 E(ELEC)=-21826.970 | | E(HARM)=0.000 E(CDIH)=19.977 E(NCS )=0.000 E(NOE )=96.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=795.927 E(kin)=98.637 temperature=5.604 | | Etotal =750.072 grad(E)=0.763 E(BOND)=106.786 E(ANGL)=131.107 | | E(DIHE)=18.257 E(IMPR)=17.474 E(VDW )=451.971 E(ELEC)=1004.029 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=7.993 | | 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 727395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3570.478 E(kin)=8793.523 temperature=499.588 | | Etotal =-12364.001 grad(E)=35.881 E(BOND)=3439.781 E(ANGL)=2579.891 | | E(DIHE)=1842.718 E(IMPR)=183.023 E(VDW )=529.778 E(ELEC)=-21069.132 | | E(HARM)=0.000 E(CDIH)=30.574 E(NCS )=0.000 E(NOE )=99.366 | | 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)=-3613.801 E(kin)=8792.771 temperature=499.545 | | Etotal =-12406.573 grad(E)=35.915 E(BOND)=3344.997 E(ANGL)=2623.284 | | E(DIHE)=1842.583 E(IMPR)=178.978 E(VDW )=601.918 E(ELEC)=-21119.159 | | E(HARM)=0.000 E(CDIH)=20.838 E(NCS )=0.000 E(NOE )=99.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.233 E(kin)=34.955 temperature=1.986 | | Etotal =41.744 grad(E)=0.147 E(BOND)=67.775 E(ANGL)=37.516 | | E(DIHE)=9.350 E(IMPR)=4.655 E(VDW )=36.242 E(ELEC)=67.700 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=6.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4190.280 E(kin)=8756.605 temperature=497.491 | | Etotal =-12946.885 grad(E)=35.480 E(BOND)=3297.125 E(ANGL)=2561.596 | | E(DIHE)=1848.062 E(IMPR)=176.538 E(VDW )=791.436 E(ELEC)=-21738.494 | | E(HARM)=0.000 E(CDIH)=20.084 E(NCS )=0.000 E(NOE )=96.767 | | 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 400 steps ----------------------- | E(kin)+E(total)=775.786 E(kin)=94.089 temperature=5.345 | | Etotal =730.893 grad(E)=0.734 E(BOND)=104.304 E(ANGL)=125.539 | | E(DIHE)=17.517 E(IMPR)=16.453 E(VDW )=428.996 E(ELEC)=968.212 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=7.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3540.558 E(kin)=8761.464 temperature=497.767 | | Etotal =-12302.022 grad(E)=35.776 E(BOND)=3442.766 E(ANGL)=2647.237 | | E(DIHE)=1861.561 E(IMPR)=184.514 E(VDW )=587.011 E(ELEC)=-21131.258 | | E(HARM)=0.000 E(CDIH)=18.115 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)=-3546.464 E(kin)=8796.352 temperature=499.749 | | Etotal =-12342.815 grad(E)=35.934 E(BOND)=3350.630 E(ANGL)=2625.895 | | E(DIHE)=1840.686 E(IMPR)=185.181 E(VDW )=546.335 E(ELEC)=-21001.579 | | E(HARM)=0.000 E(CDIH)=18.930 E(NCS )=0.000 E(NOE )=91.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.436 E(kin)=48.642 temperature=2.764 | | Etotal =54.172 grad(E)=0.116 E(BOND)=45.694 E(ANGL)=32.564 | | E(DIHE)=6.736 E(IMPR)=3.014 E(VDW )=16.500 E(ELEC)=54.954 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=10.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4118.745 E(kin)=8761.021 temperature=497.742 | | Etotal =-12879.767 grad(E)=35.531 E(BOND)=3303.070 E(ANGL)=2568.741 | | E(DIHE)=1847.242 E(IMPR)=177.499 E(VDW )=764.202 E(ELEC)=-21656.614 | | E(HARM)=0.000 E(CDIH)=19.956 E(NCS )=0.000 E(NOE )=96.138 | | 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 450 steps ----------------------- | E(kin)+E(total)=758.975 E(kin)=91.038 temperature=5.172 | | Etotal =714.992 grad(E)=0.708 E(BOND)=100.922 E(ANGL)=120.561 | | E(DIHE)=16.828 E(IMPR)=15.781 E(VDW )=411.768 E(ELEC)=941.936 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=8.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3556.530 E(kin)=8728.580 temperature=495.899 | | Etotal =-12285.110 grad(E)=35.931 E(BOND)=3405.681 E(ANGL)=2654.388 | | E(DIHE)=1837.784 E(IMPR)=167.023 E(VDW )=544.869 E(ELEC)=-21004.973 | | E(HARM)=0.000 E(CDIH)=24.368 E(NCS )=0.000 E(NOE )=85.750 | | 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)=-3516.715 E(kin)=8803.100 temperature=500.132 | | Etotal =-12319.814 grad(E)=35.928 E(BOND)=3348.699 E(ANGL)=2631.879 | | E(DIHE)=1849.570 E(IMPR)=183.483 E(VDW )=634.817 E(ELEC)=-21088.283 | | E(HARM)=0.000 E(CDIH)=20.298 E(NCS )=0.000 E(NOE )=99.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.496 E(kin)=48.260 temperature=2.742 | | Etotal =54.507 grad(E)=0.093 E(BOND)=53.993 E(ANGL)=35.274 | | E(DIHE)=9.417 E(IMPR)=7.782 E(VDW )=49.980 E(ELEC)=51.084 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=7.381 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4058.542 E(kin)=8765.229 temperature=497.981 | | Etotal =-12823.771 grad(E)=35.570 E(BOND)=3307.633 E(ANGL)=2575.054 | | E(DIHE)=1847.475 E(IMPR)=178.097 E(VDW )=751.264 E(ELEC)=-21599.781 | | E(HARM)=0.000 E(CDIH)=19.990 E(NCS )=0.000 E(NOE )=96.496 | | 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 500 steps ----------------------- | E(kin)+E(total)=742.413 E(kin)=88.608 temperature=5.034 | | Etotal =699.006 grad(E)=0.683 E(BOND)=98.212 E(ANGL)=116.467 | | E(DIHE)=16.255 E(IMPR)=15.278 E(VDW )=392.879 E(ELEC)=909.863 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=8.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3465.642 E(kin)=8760.939 temperature=497.737 | | Etotal =-12226.582 grad(E)=36.068 E(BOND)=3409.631 E(ANGL)=2685.008 | | E(DIHE)=1799.972 E(IMPR)=198.028 E(VDW )=606.853 E(ELEC)=-21036.075 | | E(HARM)=0.000 E(CDIH)=20.373 E(NCS )=0.000 E(NOE )=89.628 | | 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)=-3484.927 E(kin)=8790.502 temperature=499.417 | | Etotal =-12275.429 grad(E)=35.900 E(BOND)=3344.116 E(ANGL)=2677.525 | | E(DIHE)=1817.720 E(IMPR)=185.545 E(VDW )=593.365 E(ELEC)=-21008.893 | | E(HARM)=0.000 E(CDIH)=20.216 E(NCS )=0.000 E(NOE )=94.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.576 E(kin)=34.897 temperature=1.983 | | Etotal =30.871 grad(E)=0.118 E(BOND)=37.920 E(ANGL)=29.787 | | E(DIHE)=11.070 E(IMPR)=9.049 E(VDW )=23.596 E(ELEC)=50.045 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=8.696 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4006.395 E(kin)=8767.527 temperature=498.111 | | Etotal =-12773.922 grad(E)=35.600 E(BOND)=3310.950 E(ANGL)=2584.370 | | E(DIHE)=1844.770 E(IMPR)=178.774 E(VDW )=736.909 E(ELEC)=-21546.064 | | E(HARM)=0.000 E(CDIH)=20.011 E(NCS )=0.000 E(NOE )=96.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=726.839 E(kin)=85.447 temperature=4.855 | | Etotal =684.928 grad(E)=0.659 E(BOND)=94.918 E(ANGL)=115.239 | | E(DIHE)=18.014 E(IMPR)=14.974 E(VDW )=377.403 E(ELEC)=884.123 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=8.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3550.677 E(kin)=8806.528 temperature=500.327 | | Etotal =-12357.206 grad(E)=35.724 E(BOND)=3306.300 E(ANGL)=2619.199 | | E(DIHE)=1815.825 E(IMPR)=186.252 E(VDW )=658.030 E(ELEC)=-21060.979 | | E(HARM)=0.000 E(CDIH)=25.103 E(NCS )=0.000 E(NOE )=93.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3537.828 E(kin)=8812.295 temperature=500.655 | | Etotal =-12350.123 grad(E)=35.788 E(BOND)=3336.298 E(ANGL)=2618.398 | | E(DIHE)=1814.930 E(IMPR)=181.286 E(VDW )=642.564 E(ELEC)=-21062.331 | | E(HARM)=0.000 E(CDIH)=20.313 E(NCS )=0.000 E(NOE )=98.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.263 E(kin)=35.738 temperature=2.030 | | Etotal =48.550 grad(E)=0.130 E(BOND)=33.610 E(ANGL)=29.774 | | E(DIHE)=10.335 E(IMPR)=8.150 E(VDW )=34.834 E(ELEC)=43.833 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=13.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3967.348 E(kin)=8771.257 temperature=498.323 | | Etotal =-12738.605 grad(E)=35.616 E(BOND)=3313.062 E(ANGL)=2587.206 | | E(DIHE)=1842.283 E(IMPR)=178.983 E(VDW )=729.047 E(ELEC)=-21505.753 | | E(HARM)=0.000 E(CDIH)=20.036 E(NCS )=0.000 E(NOE )=96.530 | | 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 600 steps ----------------------- | E(kin)+E(total)=707.969 E(kin)=83.380 temperature=4.737 | | Etotal =666.295 grad(E)=0.634 E(BOND)=91.662 E(ANGL)=111.066 | | E(DIHE)=19.349 E(IMPR)=14.545 E(VDW )=362.415 E(ELEC)=857.070 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=8.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3537.908 E(kin)=8773.527 temperature=498.452 | | Etotal =-12311.435 grad(E)=35.923 E(BOND)=3354.439 E(ANGL)=2654.834 | | E(DIHE)=1819.197 E(IMPR)=194.444 E(VDW )=601.328 E(ELEC)=-21054.742 | | E(HARM)=0.000 E(CDIH)=14.955 E(NCS )=0.000 E(NOE )=104.109 | | 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)=-3512.844 E(kin)=8799.335 temperature=499.918 | | Etotal =-12312.179 grad(E)=35.756 E(BOND)=3323.172 E(ANGL)=2627.345 | | E(DIHE)=1829.851 E(IMPR)=184.946 E(VDW )=610.869 E(ELEC)=-21003.951 | | E(HARM)=0.000 E(CDIH)=18.702 E(NCS )=0.000 E(NOE )=96.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.780 E(kin)=48.402 temperature=2.750 | | Etotal =48.519 grad(E)=0.194 E(BOND)=51.738 E(ANGL)=39.802 | | E(DIHE)=12.241 E(IMPR)=3.555 E(VDW )=39.351 E(ELEC)=50.673 | | E(HARM)=0.000 E(CDIH)=6.874 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 650 steps ----------------------------- | E(kin)+E(total)=-3932.386 E(kin)=8773.417 temperature=498.446 | | Etotal =-12705.803 grad(E)=35.627 E(BOND)=3313.840 E(ANGL)=2590.293 | | E(DIHE)=1841.327 E(IMPR)=179.442 E(VDW )=719.957 E(ELEC)=-21467.153 | | E(HARM)=0.000 E(CDIH)=19.934 E(NCS )=0.000 E(NOE )=96.557 | | 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 650 steps ----------------------- | E(kin)+E(total)=690.921 E(kin)=81.570 temperature=4.634 | | Etotal =650.301 grad(E)=0.613 E(BOND)=89.268 E(ANGL)=107.810 | | E(DIHE)=19.185 E(IMPR)=14.099 E(VDW )=349.788 E(ELEC)=834.351 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=8.929 | | 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 726334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3540.761 E(kin)=8847.282 temperature=502.642 | | Etotal =-12388.043 grad(E)=35.895 E(BOND)=3338.194 E(ANGL)=2582.836 | | E(DIHE)=1809.069 E(IMPR)=190.277 E(VDW )=579.389 E(ELEC)=-20993.721 | | E(HARM)=0.000 E(CDIH)=16.312 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)=-3525.847 E(kin)=8803.056 temperature=500.130 | | Etotal =-12328.903 grad(E)=35.821 E(BOND)=3342.579 E(ANGL)=2605.969 | | E(DIHE)=1816.044 E(IMPR)=195.891 E(VDW )=593.578 E(ELEC)=-20999.247 | | E(HARM)=0.000 E(CDIH)=17.274 E(NCS )=0.000 E(NOE )=99.010 | | 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)=12.017 E(kin)=44.181 temperature=2.510 | | Etotal =42.614 grad(E)=0.141 E(BOND)=45.809 E(ANGL)=44.124 | | E(DIHE)=6.469 E(IMPR)=4.330 E(VDW )=26.773 E(ELEC)=26.008 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=8.711 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3903.348 E(kin)=8775.534 temperature=498.566 | | Etotal =-12678.882 grad(E)=35.641 E(BOND)=3315.893 E(ANGL)=2591.413 | | E(DIHE)=1839.521 E(IMPR)=180.617 E(VDW )=710.930 E(ELEC)=-21433.731 | | E(HARM)=0.000 E(CDIH)=19.744 E(NCS )=0.000 E(NOE )=96.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=673.978 E(kin)=79.850 temperature=4.537 | | Etotal =634.221 grad(E)=0.594 E(BOND)=87.202 E(ANGL)=104.633 | | E(DIHE)=19.677 E(IMPR)=14.278 E(VDW )=338.708 E(ELEC)=813.011 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=8.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3475.920 E(kin)=8849.980 temperature=502.796 | | Etotal =-12325.900 grad(E)=35.990 E(BOND)=3304.516 E(ANGL)=2544.046 | | E(DIHE)=1828.488 E(IMPR)=190.574 E(VDW )=625.048 E(ELEC)=-20951.719 | | E(HARM)=0.000 E(CDIH)=34.917 E(NCS )=0.000 E(NOE )=98.231 | | 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)=-3513.336 E(kin)=8792.538 temperature=499.532 | | Etotal =-12305.874 grad(E)=35.848 E(BOND)=3328.611 E(ANGL)=2576.251 | | E(DIHE)=1837.620 E(IMPR)=190.574 E(VDW )=597.531 E(ELEC)=-20951.702 | | E(HARM)=0.000 E(CDIH)=20.290 E(NCS )=0.000 E(NOE )=94.950 | | 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)=32.854 E(kin)=38.709 temperature=2.199 | | Etotal =46.398 grad(E)=0.175 E(BOND)=36.860 E(ANGL)=37.562 | | E(DIHE)=9.085 E(IMPR)=9.116 E(VDW )=42.636 E(ELEC)=35.495 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=12.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3877.347 E(kin)=8776.668 temperature=498.631 | | Etotal =-12654.015 grad(E)=35.654 E(BOND)=3316.740 E(ANGL)=2590.402 | | E(DIHE)=1839.394 E(IMPR)=181.281 E(VDW )=703.370 E(ELEC)=-21401.596 | | E(HARM)=0.000 E(CDIH)=19.780 E(NCS )=0.000 E(NOE )=96.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=658.407 E(kin)=77.903 temperature=4.426 | | Etotal =619.856 grad(E)=0.578 E(BOND)=84.841 E(ANGL)=101.620 | | E(DIHE)=19.160 E(IMPR)=14.212 E(VDW )=328.628 E(ELEC)=794.646 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=9.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3503.870 E(kin)=8772.856 temperature=498.414 | | Etotal =-12276.726 grad(E)=35.871 E(BOND)=3340.409 E(ANGL)=2578.200 | | E(DIHE)=1824.092 E(IMPR)=176.465 E(VDW )=687.941 E(ELEC)=-21003.532 | | E(HARM)=0.000 E(CDIH)=29.080 E(NCS )=0.000 E(NOE )=90.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3549.680 E(kin)=8801.820 temperature=500.060 | | Etotal =-12351.501 grad(E)=35.795 E(BOND)=3333.457 E(ANGL)=2572.851 | | E(DIHE)=1828.583 E(IMPR)=182.967 E(VDW )=631.054 E(ELEC)=-21009.997 | | E(HARM)=0.000 E(CDIH)=19.542 E(NCS )=0.000 E(NOE )=90.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.904 E(kin)=53.170 temperature=3.021 | | Etotal =56.923 grad(E)=0.202 E(BOND)=43.692 E(ANGL)=41.672 | | E(DIHE)=6.288 E(IMPR)=4.747 E(VDW )=32.618 E(ELEC)=44.360 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=5.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3856.868 E(kin)=8778.240 temperature=498.720 | | Etotal =-12635.108 grad(E)=35.663 E(BOND)=3317.785 E(ANGL)=2589.305 | | E(DIHE)=1838.719 E(IMPR)=181.386 E(VDW )=698.850 E(ELEC)=-21377.121 | | E(HARM)=0.000 E(CDIH)=19.765 E(NCS )=0.000 E(NOE )=96.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=642.468 E(kin)=76.833 temperature=4.365 | | Etotal =604.791 grad(E)=0.563 E(BOND)=82.968 E(ANGL)=99.034 | | E(DIHE)=18.801 E(IMPR)=13.818 E(VDW )=318.778 E(ELEC)=775.309 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=9.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3699.610 E(kin)=8768.078 temperature=498.143 | | Etotal =-12467.689 grad(E)=35.512 E(BOND)=3288.779 E(ANGL)=2521.405 | | E(DIHE)=1824.855 E(IMPR)=181.138 E(VDW )=663.264 E(ELEC)=-21057.830 | | E(HARM)=0.000 E(CDIH)=20.836 E(NCS )=0.000 E(NOE )=89.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3604.935 E(kin)=8824.813 temperature=501.366 | | Etotal =-12429.748 grad(E)=35.733 E(BOND)=3330.859 E(ANGL)=2547.535 | | E(DIHE)=1831.959 E(IMPR)=171.937 E(VDW )=644.728 E(ELEC)=-21075.234 | | E(HARM)=0.000 E(CDIH)=20.071 E(NCS )=0.000 E(NOE )=98.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.840 E(kin)=34.931 temperature=1.985 | | Etotal =63.569 grad(E)=0.176 E(BOND)=45.192 E(ANGL)=50.372 | | E(DIHE)=9.712 E(IMPR)=6.608 E(VDW )=47.686 E(ELEC)=50.925 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=8.678 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3842.048 E(kin)=8780.979 temperature=498.876 | | Etotal =-12623.028 grad(E)=35.667 E(BOND)=3318.554 E(ANGL)=2586.848 | | E(DIHE)=1838.321 E(IMPR)=180.830 E(VDW )=695.666 E(ELEC)=-21359.363 | | E(HARM)=0.000 E(CDIH)=19.783 E(NCS )=0.000 E(NOE )=96.332 | | 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 850 steps ----------------------- | E(kin)+E(total)=626.272 E(kin)=75.815 temperature=4.307 | | Etotal =588.922 grad(E)=0.548 E(BOND)=81.292 E(ANGL)=97.349 | | E(DIHE)=18.460 E(IMPR)=13.682 E(VDW )=309.738 E(ELEC)=755.608 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=9.172 | | 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 734921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3425.153 E(kin)=8841.824 temperature=502.332 | | Etotal =-12266.976 grad(E)=35.687 E(BOND)=3342.461 E(ANGL)=2585.541 | | E(DIHE)=1838.448 E(IMPR)=186.849 E(VDW )=717.550 E(ELEC)=-21049.829 | | E(HARM)=0.000 E(CDIH)=25.590 E(NCS )=0.000 E(NOE )=86.414 | | 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)=-3551.829 E(kin)=8768.543 temperature=498.169 | | Etotal =-12320.372 grad(E)=35.741 E(BOND)=3345.579 E(ANGL)=2602.323 | | E(DIHE)=1820.436 E(IMPR)=183.530 E(VDW )=680.534 E(ELEC)=-21063.770 | | E(HARM)=0.000 E(CDIH)=21.414 E(NCS )=0.000 E(NOE )=89.583 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.022 E(kin)=45.354 temperature=2.577 | | Etotal =87.559 grad(E)=0.259 E(BOND)=37.402 E(ANGL)=45.501 | | E(DIHE)=14.264 E(IMPR)=6.064 E(VDW )=22.370 E(ELEC)=51.324 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=10.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3825.925 E(kin)=8780.289 temperature=498.836 | | Etotal =-12606.213 grad(E)=35.671 E(BOND)=3320.056 E(ANGL)=2587.708 | | E(DIHE)=1837.327 E(IMPR)=180.980 E(VDW )=694.826 E(ELEC)=-21342.941 | | E(HARM)=0.000 E(CDIH)=19.874 E(NCS )=0.000 E(NOE )=95.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=612.544 E(kin)=74.505 temperature=4.233 | | Etotal =576.882 grad(E)=0.536 E(BOND)=79.733 E(ANGL)=95.278 | | E(DIHE)=18.706 E(IMPR)=13.388 E(VDW )=301.077 E(ELEC)=737.533 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=9.403 | | 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 736758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3428.776 E(kin)=8860.335 temperature=503.384 | | Etotal =-12289.111 grad(E)=35.437 E(BOND)=3240.812 E(ANGL)=2584.235 | | E(DIHE)=1843.611 E(IMPR)=193.945 E(VDW )=654.389 E(ELEC)=-20938.018 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=113.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3483.314 E(kin)=8800.684 temperature=499.995 | | Etotal =-12283.998 grad(E)=35.819 E(BOND)=3322.814 E(ANGL)=2616.824 | | E(DIHE)=1843.614 E(IMPR)=189.432 E(VDW )=662.696 E(ELEC)=-21029.899 | | E(HARM)=0.000 E(CDIH)=20.119 E(NCS )=0.000 E(NOE )=90.403 | | 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)=45.344 E(kin)=49.348 temperature=2.804 | | Etotal =63.951 grad(E)=0.220 E(BOND)=45.873 E(ANGL)=35.599 | | E(DIHE)=10.384 E(IMPR)=5.192 E(VDW )=24.458 E(ELEC)=51.168 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=8.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3807.893 E(kin)=8781.362 temperature=498.897 | | Etotal =-12589.255 grad(E)=35.679 E(BOND)=3320.201 E(ANGL)=2589.240 | | E(DIHE)=1837.658 E(IMPR)=181.425 E(VDW )=693.135 E(ELEC)=-21326.465 | | E(HARM)=0.000 E(CDIH)=19.887 E(NCS )=0.000 E(NOE )=95.665 | | 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 950 steps ----------------------- | E(kin)+E(total)=601.185 E(kin)=73.538 temperature=4.178 | | Etotal =566.277 grad(E)=0.525 E(BOND)=78.319 E(ANGL)=93.322 | | E(DIHE)=18.416 E(IMPR)=13.220 E(VDW )=293.189 E(ELEC)=721.353 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=9.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3487.319 E(kin)=8844.341 temperature=502.475 | | Etotal =-12331.660 grad(E)=35.856 E(BOND)=3281.276 E(ANGL)=2585.928 | | E(DIHE)=1817.889 E(IMPR)=192.942 E(VDW )=607.759 E(ELEC)=-20925.063 | | E(HARM)=0.000 E(CDIH)=20.307 E(NCS )=0.000 E(NOE )=87.302 | | 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)=-3435.439 E(kin)=8810.457 temperature=500.550 | | Etotal =-12245.896 grad(E)=35.848 E(BOND)=3337.895 E(ANGL)=2585.927 | | E(DIHE)=1828.901 E(IMPR)=195.104 E(VDW )=622.413 E(ELEC)=-20927.021 | | E(HARM)=0.000 E(CDIH)=18.399 E(NCS )=0.000 E(NOE )=92.486 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.741 E(kin)=40.657 temperature=2.310 | | Etotal =48.127 grad(E)=0.216 E(BOND)=45.986 E(ANGL)=41.008 | | E(DIHE)=12.117 E(IMPR)=6.980 E(VDW )=24.793 E(ELEC)=51.202 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=7.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3789.270 E(kin)=8782.817 temperature=498.980 | | Etotal =-12572.087 grad(E)=35.688 E(BOND)=3321.086 E(ANGL)=2589.075 | | E(DIHE)=1837.220 E(IMPR)=182.109 E(VDW )=689.598 E(ELEC)=-21306.493 | | E(HARM)=0.000 E(CDIH)=19.812 E(NCS )=0.000 E(NOE )=95.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=591.569 E(kin)=72.528 temperature=4.121 | | Etotal =557.092 grad(E)=0.515 E(BOND)=77.122 E(ANGL)=91.423 | | E(DIHE)=18.253 E(IMPR)=13.318 E(VDW )=286.234 E(ELEC)=708.549 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=9.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3479.513 E(kin)=8787.400 temperature=499.240 | | Etotal =-12266.913 grad(E)=35.834 E(BOND)=3322.949 E(ANGL)=2621.940 | | E(DIHE)=1842.380 E(IMPR)=200.835 E(VDW )=669.766 E(ELEC)=-21034.750 | | E(HARM)=0.000 E(CDIH)=14.892 E(NCS )=0.000 E(NOE )=95.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3488.620 E(kin)=8797.629 temperature=499.821 | | Etotal =-12286.249 grad(E)=35.796 E(BOND)=3327.380 E(ANGL)=2575.020 | | E(DIHE)=1832.285 E(IMPR)=191.158 E(VDW )=691.359 E(ELEC)=-21017.514 | | E(HARM)=0.000 E(CDIH)=19.637 E(NCS )=0.000 E(NOE )=94.426 | | 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)=15.948 E(kin)=30.904 temperature=1.756 | | Etotal =31.806 grad(E)=0.110 E(BOND)=37.069 E(ANGL)=30.283 | | E(DIHE)=8.609 E(IMPR)=5.669 E(VDW )=29.417 E(ELEC)=32.406 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=7.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3774.953 E(kin)=8783.522 temperature=499.020 | | Etotal =-12558.475 grad(E)=35.693 E(BOND)=3321.385 E(ANGL)=2588.405 | | E(DIHE)=1836.985 E(IMPR)=182.540 E(VDW )=689.682 E(ELEC)=-21292.732 | | E(HARM)=0.000 E(CDIH)=19.804 E(NCS )=0.000 E(NOE )=95.454 | | 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 1050 steps ----------------------- | E(kin)+E(total)=580.862 E(kin)=71.170 temperature=4.043 | | Etotal =547.108 grad(E)=0.504 E(BOND)=75.709 E(ANGL)=89.514 | | E(DIHE)=17.943 E(IMPR)=13.197 E(VDW )=279.410 E(ELEC)=694.243 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=9.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3611.119 E(kin)=8837.674 temperature=502.097 | | Etotal =-12448.793 grad(E)=35.298 E(BOND)=3234.481 E(ANGL)=2601.976 | | E(DIHE)=1818.093 E(IMPR)=178.951 E(VDW )=615.934 E(ELEC)=-21000.401 | | E(HARM)=0.000 E(CDIH)=13.939 E(NCS )=0.000 E(NOE )=88.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3545.727 E(kin)=8817.019 temperature=500.923 | | Etotal =-12362.747 grad(E)=35.656 E(BOND)=3307.360 E(ANGL)=2550.754 | | E(DIHE)=1846.023 E(IMPR)=194.121 E(VDW )=675.246 E(ELEC)=-21047.217 | | E(HARM)=0.000 E(CDIH)=19.623 E(NCS )=0.000 E(NOE )=91.342 | | 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)=35.929 E(kin)=38.893 temperature=2.210 | | Etotal =49.258 grad(E)=0.165 E(BOND)=36.207 E(ANGL)=23.280 | | E(DIHE)=11.562 E(IMPR)=10.372 E(VDW )=37.038 E(ELEC)=39.576 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3764.534 E(kin)=8785.045 temperature=499.106 | | Etotal =-12549.579 grad(E)=35.691 E(BOND)=3320.748 E(ANGL)=2586.694 | | E(DIHE)=1837.396 E(IMPR)=183.066 E(VDW )=689.026 E(ELEC)=-21281.572 | | E(HARM)=0.000 E(CDIH)=19.796 E(NCS )=0.000 E(NOE )=95.267 | | 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 1100 steps ----------------------- | E(kin)+E(total)=569.564 E(kin)=70.373 temperature=3.998 | | Etotal =536.184 grad(E)=0.494 E(BOND)=74.427 E(ANGL)=87.947 | | E(DIHE)=17.802 E(IMPR)=13.302 E(VDW )=273.117 E(ELEC)=680.258 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3500.165 E(kin)=8762.581 temperature=497.830 | | Etotal =-12262.745 grad(E)=35.911 E(BOND)=3428.445 E(ANGL)=2556.085 | | E(DIHE)=1826.560 E(IMPR)=188.311 E(VDW )=651.368 E(ELEC)=-21013.232 | | E(HARM)=0.000 E(CDIH)=15.711 E(NCS )=0.000 E(NOE )=84.006 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3580.197 E(kin)=8786.567 temperature=499.193 | | Etotal =-12366.764 grad(E)=35.624 E(BOND)=3298.781 E(ANGL)=2538.867 | | E(DIHE)=1829.757 E(IMPR)=194.630 E(VDW )=631.053 E(ELEC)=-20978.207 | | E(HARM)=0.000 E(CDIH)=19.205 E(NCS )=0.000 E(NOE )=99.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.936 E(kin)=52.945 temperature=3.008 | | Etotal =69.716 grad(E)=0.189 E(BOND)=47.917 E(ANGL)=35.041 | | E(DIHE)=5.904 E(IMPR)=8.091 E(VDW )=28.471 E(ELEC)=27.888 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=12.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3756.519 E(kin)=8785.111 temperature=499.110 | | Etotal =-12541.630 grad(E)=35.688 E(BOND)=3319.793 E(ANGL)=2584.615 | | E(DIHE)=1837.064 E(IMPR)=183.569 E(VDW )=686.506 E(ELEC)=-21268.382 | | E(HARM)=0.000 E(CDIH)=19.770 E(NCS )=0.000 E(NOE )=95.436 | | 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 1150 steps ----------------------- | E(kin)+E(total)=558.383 E(kin)=69.707 temperature=3.960 | | Etotal =525.923 grad(E)=0.485 E(BOND)=73.610 E(ANGL)=86.873 | | E(DIHE)=17.524 E(IMPR)=13.329 E(VDW )=267.441 E(ELEC)=668.201 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=9.384 | | 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 740713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3487.138 E(kin)=8805.141 temperature=500.248 | | Etotal =-12292.280 grad(E)=36.022 E(BOND)=3237.342 E(ANGL)=2634.883 | | E(DIHE)=1830.986 E(IMPR)=187.956 E(VDW )=557.711 E(ELEC)=-20868.770 | | E(HARM)=0.000 E(CDIH)=22.918 E(NCS )=0.000 E(NOE )=104.695 | | 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)=-3474.419 E(kin)=8801.144 temperature=500.021 | | Etotal =-12275.562 grad(E)=35.771 E(BOND)=3307.437 E(ANGL)=2570.800 | | E(DIHE)=1829.855 E(IMPR)=191.182 E(VDW )=601.543 E(ELEC)=-20892.600 | | E(HARM)=0.000 E(CDIH)=18.886 E(NCS )=0.000 E(NOE )=97.334 | | 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)=38.605 E(kin)=58.106 temperature=3.301 | | Etotal =66.266 grad(E)=0.248 E(BOND)=48.034 E(ANGL)=53.531 | | E(DIHE)=9.040 E(IMPR)=7.265 E(VDW )=52.260 E(ELEC)=49.450 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=7.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3744.765 E(kin)=8785.779 temperature=499.148 | | Etotal =-12530.544 grad(E)=35.692 E(BOND)=3319.278 E(ANGL)=2584.039 | | E(DIHE)=1836.764 E(IMPR)=183.886 E(VDW )=682.965 E(ELEC)=-21252.725 | | E(HARM)=0.000 E(CDIH)=19.733 E(NCS )=0.000 E(NOE )=95.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=549.582 E(kin)=69.336 temperature=3.939 | | Etotal =517.764 grad(E)=0.478 E(BOND)=72.766 E(ANGL)=85.788 | | E(DIHE)=17.314 E(IMPR)=13.220 E(VDW )=262.576 E(ELEC)=658.506 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=9.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3398.201 E(kin)=8763.184 temperature=497.864 | | Etotal =-12161.384 grad(E)=36.296 E(BOND)=3313.775 E(ANGL)=2612.406 | | E(DIHE)=1832.306 E(IMPR)=205.850 E(VDW )=562.947 E(ELEC)=-20791.419 | | E(HARM)=0.000 E(CDIH)=15.708 E(NCS )=0.000 E(NOE )=87.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3440.921 E(kin)=8790.271 temperature=499.403 | | Etotal =-12231.192 grad(E)=35.836 E(BOND)=3313.377 E(ANGL)=2558.506 | | E(DIHE)=1814.259 E(IMPR)=200.244 E(VDW )=574.976 E(ELEC)=-20804.771 | | E(HARM)=0.000 E(CDIH)=18.196 E(NCS )=0.000 E(NOE )=94.022 | | 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 50 steps ----------------------- | E(kin)+E(total)=65.726 E(kin)=69.539 temperature=3.951 | | Etotal =90.875 grad(E)=0.341 E(BOND)=39.797 E(ANGL)=43.087 | | E(DIHE)=10.171 E(IMPR)=5.739 E(VDW )=26.311 E(ELEC)=48.172 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=10.317 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3732.611 E(kin)=8785.959 temperature=499.158 | | Etotal =-12518.570 grad(E)=35.697 E(BOND)=3319.042 E(ANGL)=2583.018 | | E(DIHE)=1835.863 E(IMPR)=184.541 E(VDW )=678.646 E(ELEC)=-21234.807 | | E(HARM)=0.000 E(CDIH)=19.672 E(NCS )=0.000 E(NOE )=95.456 | | 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 1250 steps ----------------------- | E(kin)+E(total)=541.920 E(kin)=69.350 temperature=3.940 | | Etotal =511.007 grad(E)=0.474 E(BOND)=71.748 E(ANGL)=84.643 | | E(DIHE)=17.646 E(IMPR)=13.393 E(VDW )=258.194 E(ELEC)=651.216 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=9.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3527.096 E(kin)=8830.243 temperature=501.674 | | Etotal =-12357.339 grad(E)=35.367 E(BOND)=3200.242 E(ANGL)=2578.089 | | E(DIHE)=1799.635 E(IMPR)=175.935 E(VDW )=606.582 E(ELEC)=-20829.484 | | E(HARM)=0.000 E(CDIH)=25.824 E(NCS )=0.000 E(NOE )=85.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3421.071 E(kin)=8816.230 temperature=500.878 | | Etotal =-12237.301 grad(E)=35.727 E(BOND)=3311.760 E(ANGL)=2605.874 | | E(DIHE)=1812.210 E(IMPR)=191.264 E(VDW )=600.192 E(ELEC)=-20876.036 | | E(HARM)=0.000 E(CDIH)=20.476 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.597 E(kin)=60.776 temperature=3.453 | | Etotal =88.567 grad(E)=0.379 E(BOND)=39.835 E(ANGL)=43.984 | | E(DIHE)=13.715 E(IMPR)=9.339 E(VDW )=42.281 E(ELEC)=48.579 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=7.773 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3720.629 E(kin)=8787.123 temperature=499.225 | | Etotal =-12507.752 grad(E)=35.699 E(BOND)=3318.762 E(ANGL)=2583.897 | | E(DIHE)=1834.954 E(IMPR)=184.799 E(VDW )=675.628 E(ELEC)=-21221.008 | | E(HARM)=0.000 E(CDIH)=19.703 E(NCS )=0.000 E(NOE )=95.513 | | 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 1300 steps ----------------------- | E(kin)+E(total)=534.870 E(kin)=69.285 temperature=3.936 | | Etotal =504.294 grad(E)=0.470 E(BOND)=70.801 E(ANGL)=83.562 | | E(DIHE)=18.092 E(IMPR)=13.323 E(VDW )=253.764 E(ELEC)=642.357 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=9.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3539.732 E(kin)=8906.296 temperature=505.995 | | Etotal =-12446.028 grad(E)=34.569 E(BOND)=3173.744 E(ANGL)=2443.000 | | E(DIHE)=1819.179 E(IMPR)=173.903 E(VDW )=555.525 E(ELEC)=-20736.256 | | E(HARM)=0.000 E(CDIH)=18.704 E(NCS )=0.000 E(NOE )=106.172 | | 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)=-3520.920 E(kin)=8801.660 temperature=500.050 | | Etotal =-12322.580 grad(E)=35.575 E(BOND)=3271.345 E(ANGL)=2542.318 | | E(DIHE)=1810.830 E(IMPR)=183.848 E(VDW )=543.621 E(ELEC)=-20788.336 | | E(HARM)=0.000 E(CDIH)=19.259 E(NCS )=0.000 E(NOE )=94.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.453 E(kin)=52.391 temperature=2.976 | | Etotal =56.367 grad(E)=0.379 E(BOND)=41.498 E(ANGL)=52.616 | | E(DIHE)=8.761 E(IMPR)=8.642 E(VDW )=48.481 E(ELEC)=53.493 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=11.586 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3713.232 E(kin)=8787.661 temperature=499.255 | | Etotal =-12500.894 grad(E)=35.694 E(BOND)=3317.006 E(ANGL)=2582.357 | | E(DIHE)=1834.060 E(IMPR)=184.764 E(VDW )=670.739 E(ELEC)=-21204.983 | | E(HARM)=0.000 E(CDIH)=19.686 E(NCS )=0.000 E(NOE )=95.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=526.233 E(kin)=68.788 temperature=3.908 | | Etotal =496.220 grad(E)=0.468 E(BOND)=70.506 E(ANGL)=82.995 | | E(DIHE)=18.406 E(IMPR)=13.181 E(VDW )=250.439 E(ELEC)=635.707 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=9.414 | | 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 739775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3488.211 E(kin)=8869.174 temperature=503.886 | | Etotal =-12357.385 grad(E)=35.207 E(BOND)=3249.467 E(ANGL)=2507.653 | | E(DIHE)=1834.979 E(IMPR)=192.158 E(VDW )=483.715 E(ELEC)=-20714.876 | | E(HARM)=0.000 E(CDIH)=19.032 E(NCS )=0.000 E(NOE )=70.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3459.532 E(kin)=8795.827 temperature=499.719 | | Etotal =-12255.359 grad(E)=35.596 E(BOND)=3271.185 E(ANGL)=2531.537 | | E(DIHE)=1838.258 E(IMPR)=178.067 E(VDW )=571.162 E(ELEC)=-20758.959 | | E(HARM)=0.000 E(CDIH)=17.692 E(NCS )=0.000 E(NOE )=95.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.850 E(kin)=66.643 temperature=3.786 | | Etotal =67.311 grad(E)=0.365 E(BOND)=34.601 E(ANGL)=47.807 | | E(DIHE)=12.028 E(IMPR)=4.973 E(VDW )=49.651 E(ELEC)=41.746 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=9.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3704.172 E(kin)=8787.953 temperature=499.272 | | Etotal =-12492.125 grad(E)=35.690 E(BOND)=3315.369 E(ANGL)=2580.542 | | E(DIHE)=1834.210 E(IMPR)=184.525 E(VDW )=667.183 E(ELEC)=-21189.053 | | E(HARM)=0.000 E(CDIH)=19.615 E(NCS )=0.000 E(NOE )=95.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=518.928 E(kin)=68.729 temperature=3.905 | | Etotal =489.569 grad(E)=0.465 E(BOND)=70.062 E(ANGL)=82.539 | | E(DIHE)=18.234 E(IMPR)=13.037 E(VDW )=246.798 E(ELEC)=629.765 | | E(HARM)=0.000 E(CDIH)=5.407 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 | ------------------------------------------------------------------------------- NBONDS: found 739331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3508.821 E(kin)=8811.969 temperature=500.636 | | Etotal =-12320.790 grad(E)=35.364 E(BOND)=3237.435 E(ANGL)=2523.901 | | E(DIHE)=1843.736 E(IMPR)=184.966 E(VDW )=595.918 E(ELEC)=-20810.388 | | E(HARM)=0.000 E(CDIH)=10.546 E(NCS )=0.000 E(NOE )=93.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3499.535 E(kin)=8802.116 temperature=500.076 | | Etotal =-12301.651 grad(E)=35.541 E(BOND)=3272.013 E(ANGL)=2558.345 | | E(DIHE)=1822.135 E(IMPR)=186.885 E(VDW )=581.841 E(ELEC)=-20833.317 | | E(HARM)=0.000 E(CDIH)=18.735 E(NCS )=0.000 E(NOE )=91.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.595 E(kin)=56.727 temperature=3.223 | | Etotal =59.822 grad(E)=0.397 E(BOND)=36.835 E(ANGL)=52.055 | | E(DIHE)=8.970 E(IMPR)=4.478 E(VDW )=51.348 E(ELEC)=64.391 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=8.781 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3697.115 E(kin)=8788.441 temperature=499.299 | | Etotal =-12485.557 grad(E)=35.685 E(BOND)=3313.874 E(ANGL)=2579.776 | | E(DIHE)=1833.794 E(IMPR)=184.606 E(VDW )=664.240 E(ELEC)=-21176.787 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=95.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=511.277 E(kin)=68.399 temperature=3.886 | | Etotal =482.436 grad(E)=0.464 E(BOND)=69.633 E(ANGL)=81.778 | | E(DIHE)=18.128 E(IMPR)=12.844 E(VDW )=243.192 E(ELEC)=622.321 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=9.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3443.870 E(kin)=8693.860 temperature=493.926 | | Etotal =-12137.730 grad(E)=36.378 E(BOND)=3333.024 E(ANGL)=2599.597 | | E(DIHE)=1822.406 E(IMPR)=183.302 E(VDW )=584.119 E(ELEC)=-20797.491 | | E(HARM)=0.000 E(CDIH)=18.608 E(NCS )=0.000 E(NOE )=118.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3471.497 E(kin)=8792.665 temperature=499.539 | | Etotal =-12264.162 grad(E)=35.611 E(BOND)=3279.277 E(ANGL)=2563.358 | | E(DIHE)=1813.758 E(IMPR)=188.641 E(VDW )=614.090 E(ELEC)=-20848.324 | | E(HARM)=0.000 E(CDIH)=18.973 E(NCS )=0.000 E(NOE )=106.065 | | 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)=21.162 E(kin)=67.480 temperature=3.834 | | Etotal =74.254 grad(E)=0.530 E(BOND)=33.302 E(ANGL)=56.425 | | E(DIHE)=9.664 E(IMPR)=5.999 E(VDW )=22.873 E(ELEC)=45.437 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=6.603 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3689.595 E(kin)=8788.582 temperature=499.307 | | Etotal =-12478.177 grad(E)=35.683 E(BOND)=3312.721 E(ANGL)=2579.229 | | E(DIHE)=1833.126 E(IMPR)=184.741 E(VDW )=662.568 E(ELEC)=-21165.838 | | E(HARM)=0.000 E(CDIH)=19.564 E(NCS )=0.000 E(NOE )=95.712 | | 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 1500 steps ----------------------- | E(kin)+E(total)=504.327 E(kin)=68.373 temperature=3.884 | | Etotal =476.182 grad(E)=0.466 E(BOND)=69.012 E(ANGL)=81.114 | | E(DIHE)=18.268 E(IMPR)=12.696 E(VDW )=239.311 E(ELEC)=614.752 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=9.539 | | 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 740997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3467.568 E(kin)=8779.230 temperature=498.776 | | Etotal =-12246.797 grad(E)=36.144 E(BOND)=3287.714 E(ANGL)=2635.103 | | E(DIHE)=1834.114 E(IMPR)=198.005 E(VDW )=635.544 E(ELEC)=-20931.644 | | E(HARM)=0.000 E(CDIH)=10.018 E(NCS )=0.000 E(NOE )=84.348 | | 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)=-3437.458 E(kin)=8807.547 temperature=500.385 | | Etotal =-12245.005 grad(E)=35.602 E(BOND)=3272.555 E(ANGL)=2528.783 | | E(DIHE)=1833.531 E(IMPR)=182.776 E(VDW )=581.171 E(ELEC)=-20752.748 | | E(HARM)=0.000 E(CDIH)=16.014 E(NCS )=0.000 E(NOE )=92.914 | | 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)=27.231 E(kin)=73.636 temperature=4.184 | | Etotal =81.557 grad(E)=0.522 E(BOND)=43.231 E(ANGL)=55.905 | | E(DIHE)=10.498 E(IMPR)=6.814 E(VDW )=29.903 E(ELEC)=58.683 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=8.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3681.461 E(kin)=8789.194 temperature=499.342 | | Etotal =-12470.655 grad(E)=35.680 E(BOND)=3311.425 E(ANGL)=2577.602 | | E(DIHE)=1833.139 E(IMPR)=184.677 E(VDW )=659.943 E(ELEC)=-21152.512 | | E(HARM)=0.000 E(CDIH)=19.450 E(NCS )=0.000 E(NOE )=95.622 | | 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 1550 steps ----------------------- | E(kin)+E(total)=498.146 E(kin)=68.631 temperature=3.899 | | Etotal =470.475 grad(E)=0.468 E(BOND)=68.700 E(ANGL)=80.917 | | E(DIHE)=18.070 E(IMPR)=12.554 E(VDW )=235.919 E(ELEC)=609.235 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=9.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3480.562 E(kin)=8715.658 temperature=495.164 | | Etotal =-12196.219 grad(E)=35.893 E(BOND)=3318.512 E(ANGL)=2606.374 | | E(DIHE)=1837.241 E(IMPR)=159.330 E(VDW )=511.065 E(ELEC)=-20746.366 | | E(HARM)=0.000 E(CDIH)=21.770 E(NCS )=0.000 E(NOE )=95.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3493.018 E(kin)=8799.627 temperature=499.935 | | Etotal =-12292.645 grad(E)=35.531 E(BOND)=3265.604 E(ANGL)=2525.821 | | E(DIHE)=1834.660 E(IMPR)=182.832 E(VDW )=565.816 E(ELEC)=-20776.457 | | E(HARM)=0.000 E(CDIH)=19.571 E(NCS )=0.000 E(NOE )=89.508 | | 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)=20.815 E(kin)=65.845 temperature=3.741 | | Etotal =68.302 grad(E)=0.386 E(BOND)=54.175 E(ANGL)=47.483 | | E(DIHE)=7.013 E(IMPR)=9.418 E(VDW )=48.459 E(ELEC)=65.790 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=11.925 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3675.572 E(kin)=8789.520 temperature=499.361 | | Etotal =-12465.092 grad(E)=35.676 E(BOND)=3309.993 E(ANGL)=2575.984 | | E(DIHE)=1833.187 E(IMPR)=184.620 E(VDW )=657.001 E(ELEC)=-21140.761 | | E(HARM)=0.000 E(CDIH)=19.454 E(NCS )=0.000 E(NOE )=95.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=491.410 E(kin)=68.570 temperature=3.896 | | Etotal =464.257 grad(E)=0.467 E(BOND)=68.756 E(ANGL)=80.589 | | E(DIHE)=17.830 E(IMPR)=12.473 E(VDW )=232.938 E(ELEC)=603.311 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=9.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3450.035 E(kin)=8802.805 temperature=500.115 | | Etotal =-12252.840 grad(E)=35.532 E(BOND)=3239.730 E(ANGL)=2574.090 | | E(DIHE)=1836.409 E(IMPR)=180.574 E(VDW )=549.261 E(ELEC)=-20730.527 | | E(HARM)=0.000 E(CDIH)=15.621 E(NCS )=0.000 E(NOE )=82.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3415.051 E(kin)=8798.627 temperature=499.878 | | Etotal =-12213.678 grad(E)=35.582 E(BOND)=3270.022 E(ANGL)=2552.091 | | E(DIHE)=1834.877 E(IMPR)=181.620 E(VDW )=521.091 E(ELEC)=-20687.046 | | E(HARM)=0.000 E(CDIH)=19.205 E(NCS )=0.000 E(NOE )=94.461 | | 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)=30.850 E(kin)=50.411 temperature=2.864 | | Etotal =54.314 grad(E)=0.226 E(BOND)=35.206 E(ANGL)=33.379 | | E(DIHE)=8.118 E(IMPR)=7.015 E(VDW )=24.215 E(ELEC)=32.603 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=8.757 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3667.678 E(kin)=8789.796 temperature=499.376 | | Etotal =-12457.474 grad(E)=35.673 E(BOND)=3308.782 E(ANGL)=2575.260 | | E(DIHE)=1833.238 E(IMPR)=184.529 E(VDW )=652.883 E(ELEC)=-21127.012 | | E(HARM)=0.000 E(CDIH)=19.446 E(NCS )=0.000 E(NOE )=95.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=485.993 E(kin)=68.109 temperature=3.869 | | Etotal =459.293 grad(E)=0.462 E(BOND)=68.328 E(ANGL)=79.676 | | E(DIHE)=17.617 E(IMPR)=12.353 E(VDW )=230.600 E(ELEC)=599.196 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=9.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3435.144 E(kin)=8760.374 temperature=497.705 | | Etotal =-12195.518 grad(E)=35.783 E(BOND)=3296.940 E(ANGL)=2514.943 | | E(DIHE)=1834.856 E(IMPR)=179.344 E(VDW )=594.358 E(ELEC)=-20739.492 | | E(HARM)=0.000 E(CDIH)=13.367 E(NCS )=0.000 E(NOE )=110.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3482.804 E(kin)=8797.937 temperature=499.839 | | Etotal =-12280.742 grad(E)=35.510 E(BOND)=3264.963 E(ANGL)=2529.546 | | E(DIHE)=1836.682 E(IMPR)=181.424 E(VDW )=549.923 E(ELEC)=-20754.192 | | E(HARM)=0.000 E(CDIH)=19.257 E(NCS )=0.000 E(NOE )=91.656 | | 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)=30.651 E(kin)=63.493 temperature=3.607 | | Etotal =67.418 grad(E)=0.225 E(BOND)=54.540 E(ANGL)=33.418 | | E(DIHE)=4.397 E(IMPR)=5.264 E(VDW )=39.985 E(ELEC)=27.499 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=7.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3662.240 E(kin)=8790.035 temperature=499.390 | | Etotal =-12452.276 grad(E)=35.668 E(BOND)=3307.493 E(ANGL)=2573.915 | | E(DIHE)=1833.339 E(IMPR)=184.438 E(VDW )=649.854 E(ELEC)=-21116.047 | | E(HARM)=0.000 E(CDIH)=19.440 E(NCS )=0.000 E(NOE )=95.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=479.839 E(kin)=67.991 temperature=3.863 | | Etotal =453.620 grad(E)=0.457 E(BOND)=68.364 E(ANGL)=79.083 | | E(DIHE)=17.382 E(IMPR)=12.215 E(VDW )=227.952 E(ELEC)=593.688 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=9.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3480.425 E(kin)=8791.692 temperature=499.484 | | Etotal =-12272.118 grad(E)=35.404 E(BOND)=3226.541 E(ANGL)=2506.431 | | E(DIHE)=1806.506 E(IMPR)=172.238 E(VDW )=648.501 E(ELEC)=-20752.802 | | E(HARM)=0.000 E(CDIH)=17.592 E(NCS )=0.000 E(NOE )=102.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3421.827 E(kin)=8807.558 temperature=500.386 | | Etotal =-12229.385 grad(E)=35.511 E(BOND)=3263.340 E(ANGL)=2543.996 | | E(DIHE)=1823.520 E(IMPR)=186.374 E(VDW )=596.959 E(ELEC)=-20761.673 | | E(HARM)=0.000 E(CDIH)=20.680 E(NCS )=0.000 E(NOE )=97.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.657 E(kin)=52.709 temperature=2.995 | | Etotal =64.608 grad(E)=0.223 E(BOND)=50.288 E(ANGL)=35.183 | | E(DIHE)=10.335 E(IMPR)=7.483 E(VDW )=20.656 E(ELEC)=24.267 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=7.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3655.371 E(kin)=8790.536 temperature=499.418 | | Etotal =-12445.907 grad(E)=35.663 E(BOND)=3306.232 E(ANGL)=2573.060 | | E(DIHE)=1833.059 E(IMPR)=184.493 E(VDW )=648.343 E(ELEC)=-21105.922 | | E(HARM)=0.000 E(CDIH)=19.476 E(NCS )=0.000 E(NOE )=95.352 | | 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 1750 steps ----------------------- | E(kin)+E(total)=474.668 E(kin)=67.666 temperature=3.844 | | Etotal =448.765 grad(E)=0.453 E(BOND)=68.312 E(ANGL)=78.330 | | E(DIHE)=17.299 E(IMPR)=12.110 E(VDW )=224.872 E(ELEC)=588.131 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=9.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3493.102 E(kin)=8736.194 temperature=496.331 | | Etotal =-12229.296 grad(E)=35.473 E(BOND)=3336.490 E(ANGL)=2511.675 | | E(DIHE)=1826.629 E(IMPR)=183.775 E(VDW )=560.395 E(ELEC)=-20751.101 | | E(HARM)=0.000 E(CDIH)=12.303 E(NCS )=0.000 E(NOE )=90.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3457.535 E(kin)=8801.043 temperature=500.015 | | Etotal =-12258.578 grad(E)=35.433 E(BOND)=3249.637 E(ANGL)=2537.456 | | E(DIHE)=1825.128 E(IMPR)=182.666 E(VDW )=574.985 E(ELEC)=-20740.800 | | E(HARM)=0.000 E(CDIH)=20.860 E(NCS )=0.000 E(NOE )=91.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.843 E(kin)=56.129 temperature=3.189 | | Etotal =60.251 grad(E)=0.329 E(BOND)=48.544 E(ANGL)=39.176 | | E(DIHE)=12.562 E(IMPR)=7.156 E(VDW )=50.409 E(ELEC)=25.193 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=7.341 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3649.876 E(kin)=8790.828 temperature=499.435 | | Etotal =-12440.704 grad(E)=35.657 E(BOND)=3304.660 E(ANGL)=2572.071 | | E(DIHE)=1832.838 E(IMPR)=184.442 E(VDW )=646.305 E(ELEC)=-21095.779 | | E(HARM)=0.000 E(CDIH)=19.514 E(NCS )=0.000 E(NOE )=95.245 | | 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 1800 steps ----------------------- | E(kin)+E(total)=469.175 E(kin)=67.394 temperature=3.829 | | Etotal =443.671 grad(E)=0.452 E(BOND)=68.475 E(ANGL)=77.731 | | E(DIHE)=17.234 E(IMPR)=12.004 E(VDW )=222.213 E(ELEC)=583.016 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=9.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3525.334 E(kin)=8846.577 temperature=502.602 | | Etotal =-12371.911 grad(E)=35.243 E(BOND)=3261.696 E(ANGL)=2457.402 | | E(DIHE)=1840.046 E(IMPR)=187.165 E(VDW )=663.499 E(ELEC)=-20906.074 | | E(HARM)=0.000 E(CDIH)=15.758 E(NCS )=0.000 E(NOE )=108.597 | | 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)=-3522.840 E(kin)=8807.342 temperature=500.373 | | Etotal =-12330.182 grad(E)=35.315 E(BOND)=3242.146 E(ANGL)=2526.655 | | E(DIHE)=1821.897 E(IMPR)=181.866 E(VDW )=597.726 E(ELEC)=-20811.804 | | E(HARM)=0.000 E(CDIH)=15.616 E(NCS )=0.000 E(NOE )=95.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.955 E(kin)=45.327 temperature=2.575 | | Etotal =44.620 grad(E)=0.211 E(BOND)=34.720 E(ANGL)=38.645 | | E(DIHE)=8.380 E(IMPR)=3.998 E(VDW )=36.290 E(ELEC)=39.262 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=9.540 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3646.443 E(kin)=8791.274 temperature=499.460 | | Etotal =-12437.717 grad(E)=35.648 E(BOND)=3302.970 E(ANGL)=2570.844 | | E(DIHE)=1832.543 E(IMPR)=184.372 E(VDW )=644.992 E(ELEC)=-21088.104 | | E(HARM)=0.000 E(CDIH)=19.409 E(NCS )=0.000 E(NOE )=95.257 | | 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 1850 steps ----------------------- | E(kin)+E(total)=463.260 E(kin)=66.947 temperature=3.803 | | Etotal =438.063 grad(E)=0.450 E(BOND)=68.538 E(ANGL)=77.287 | | E(DIHE)=17.147 E(IMPR)=11.866 E(VDW )=219.412 E(ELEC)=576.960 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=9.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3524.533 E(kin)=8772.370 temperature=498.386 | | Etotal =-12296.903 grad(E)=35.297 E(BOND)=3244.210 E(ANGL)=2517.776 | | E(DIHE)=1824.841 E(IMPR)=177.951 E(VDW )=657.863 E(ELEC)=-20837.387 | | E(HARM)=0.000 E(CDIH)=12.499 E(NCS )=0.000 E(NOE )=105.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3513.759 E(kin)=8798.479 temperature=499.870 | | Etotal =-12312.238 grad(E)=35.357 E(BOND)=3236.106 E(ANGL)=2507.797 | | E(DIHE)=1830.255 E(IMPR)=188.692 E(VDW )=636.701 E(ELEC)=-20831.885 | | E(HARM)=0.000 E(CDIH)=16.810 E(NCS )=0.000 E(NOE )=103.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.739 E(kin)=42.277 temperature=2.402 | | Etotal =45.888 grad(E)=0.190 E(BOND)=36.622 E(ANGL)=20.686 | | E(DIHE)=5.838 E(IMPR)=5.072 E(VDW )=22.069 E(ELEC)=23.117 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=5.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3642.951 E(kin)=8791.464 temperature=499.471 | | Etotal =-12434.415 grad(E)=35.640 E(BOND)=3301.211 E(ANGL)=2569.185 | | E(DIHE)=1832.482 E(IMPR)=184.486 E(VDW )=644.774 E(ELEC)=-21081.362 | | E(HARM)=0.000 E(CDIH)=19.341 E(NCS )=0.000 E(NOE )=95.469 | | 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 1900 steps ----------------------- | E(kin)+E(total)=457.635 E(kin)=66.425 temperature=3.774 | | Etotal =432.791 grad(E)=0.448 E(BOND)=68.729 E(ANGL)=77.002 | | E(DIHE)=16.951 E(IMPR)=11.758 E(VDW )=216.539 E(ELEC)=570.806 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=9.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3521.403 E(kin)=8871.319 temperature=504.008 | | Etotal =-12392.722 grad(E)=34.937 E(BOND)=3142.989 E(ANGL)=2522.566 | | E(DIHE)=1835.635 E(IMPR)=211.691 E(VDW )=623.183 E(ELEC)=-20836.068 | | E(HARM)=0.000 E(CDIH)=19.049 E(NCS )=0.000 E(NOE )=88.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3519.784 E(kin)=8802.666 temperature=500.108 | | Etotal =-12322.450 grad(E)=35.380 E(BOND)=3221.608 E(ANGL)=2514.904 | | E(DIHE)=1823.707 E(IMPR)=190.038 E(VDW )=620.628 E(ELEC)=-20802.244 | | E(HARM)=0.000 E(CDIH)=21.039 E(NCS )=0.000 E(NOE )=87.869 | | 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)=26.209 E(kin)=47.763 temperature=2.714 | | Etotal =51.907 grad(E)=0.213 E(BOND)=42.472 E(ANGL)=37.420 | | E(DIHE)=7.698 E(IMPR)=9.007 E(VDW )=22.791 E(ELEC)=17.039 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=8.446 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3639.793 E(kin)=8791.751 temperature=499.487 | | Etotal =-12431.544 grad(E)=35.634 E(BOND)=3299.169 E(ANGL)=2567.793 | | E(DIHE)=1832.257 E(IMPR)=184.628 E(VDW )=644.155 E(ELEC)=-21074.205 | | E(HARM)=0.000 E(CDIH)=19.384 E(NCS )=0.000 E(NOE )=95.274 | | 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 1950 steps ----------------------- | E(kin)+E(total)=452.168 E(kin)=66.036 temperature=3.752 | | Etotal =427.654 grad(E)=0.445 E(BOND)=69.334 E(ANGL)=76.725 | | E(DIHE)=16.835 E(IMPR)=11.728 E(VDW )=213.810 E(ELEC)=565.171 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=9.594 | | 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 747987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3410.651 E(kin)=8762.808 temperature=497.843 | | Etotal =-12173.459 grad(E)=35.256 E(BOND)=3223.679 E(ANGL)=2491.308 | | E(DIHE)=1835.979 E(IMPR)=210.350 E(VDW )=649.248 E(ELEC)=-20704.726 | | E(HARM)=0.000 E(CDIH)=21.804 E(NCS )=0.000 E(NOE )=98.898 | | 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)=-3505.384 E(kin)=8783.982 temperature=499.046 | | Etotal =-12289.367 grad(E)=35.410 E(BOND)=3227.372 E(ANGL)=2524.427 | | E(DIHE)=1829.911 E(IMPR)=200.528 E(VDW )=632.231 E(ELEC)=-20811.265 | | E(HARM)=0.000 E(CDIH)=18.329 E(NCS )=0.000 E(NOE )=89.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.143 E(kin)=45.955 temperature=2.611 | | Etotal =69.651 grad(E)=0.291 E(BOND)=33.485 E(ANGL)=42.216 | | E(DIHE)=7.726 E(IMPR)=6.279 E(VDW )=40.911 E(ELEC)=93.592 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=4.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3636.433 E(kin)=8791.557 temperature=499.476 | | Etotal =-12427.989 grad(E)=35.628 E(BOND)=3297.374 E(ANGL)=2566.709 | | E(DIHE)=1832.199 E(IMPR)=185.026 E(VDW )=643.857 E(ELEC)=-21067.631 | | E(HARM)=0.000 E(CDIH)=19.358 E(NCS )=0.000 E(NOE )=95.120 | | 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 2000 steps ----------------------- | E(kin)+E(total)=447.012 E(kin)=65.620 temperature=3.728 | | Etotal =423.001 grad(E)=0.443 E(BOND)=69.575 E(ANGL)=76.354 | | E(DIHE)=16.672 E(IMPR)=11.885 E(VDW )=211.228 E(ELEC)=559.765 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=9.554 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : -0.04422 0.01927 0.04155 ang. mom. [amu A/ps] : -48819.32849 60973.09235 -20554.22254 kin. ener. [Kcal/mol] : 1.43016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/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 14983 exclusions, 5043 interactions(1-4) and 9940 GB exclusions NBONDS: found 748210 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)=-552.527 E(kin)=8850.457 temperature=502.823 | | Etotal =-9402.984 grad(E)=44.856 E(BOND)=4628.367 E(ANGL)=2548.969 | | E(DIHE)=3059.964 E(IMPR)=294.490 E(VDW )=649.248 E(ELEC)=-20704.726 | | E(HARM)=0.000 E(CDIH)=21.804 E(NCS )=0.000 E(NOE )=98.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2066.569 E(kin)=8804.488 temperature=500.211 | | Etotal =-10871.057 grad(E)=38.838 E(BOND)=3327.059 E(ANGL)=2514.193 | | E(DIHE)=2925.373 E(IMPR)=249.853 E(VDW )=510.261 E(ELEC)=-20532.867 | | E(HARM)=0.000 E(CDIH)=32.482 E(NCS )=0.000 E(NOE )=102.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1769.359 E(kin)=8973.782 temperature=509.829 | | Etotal =-10743.141 grad(E)=39.475 E(BOND)=3448.349 E(ANGL)=2524.667 | | E(DIHE)=2943.769 E(IMPR)=250.592 E(VDW )=548.388 E(ELEC)=-20577.851 | | E(HARM)=0.000 E(CDIH)=21.375 E(NCS )=0.000 E(NOE )=97.571 | | 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)=363.870 E(kin)=282.305 temperature=16.039 | | Etotal =223.348 grad(E)=1.211 E(BOND)=175.078 E(ANGL)=70.303 | | E(DIHE)=37.967 E(IMPR)=13.648 E(VDW )=62.300 E(ELEC)=64.816 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=5.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2178.356 E(kin)=8764.532 temperature=497.941 | | Etotal =-10942.888 grad(E)=39.173 E(BOND)=3467.474 E(ANGL)=2463.737 | | E(DIHE)=2898.179 E(IMPR)=237.177 E(VDW )=540.324 E(ELEC)=-20680.425 | | E(HARM)=0.000 E(CDIH)=16.236 E(NCS )=0.000 E(NOE )=114.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2101.941 E(kin)=8816.823 temperature=500.912 | | Etotal =-10918.763 grad(E)=39.073 E(BOND)=3372.538 E(ANGL)=2473.595 | | E(DIHE)=2900.427 E(IMPR)=234.963 E(VDW )=462.486 E(ELEC)=-20495.880 | | E(HARM)=0.000 E(CDIH)=24.697 E(NCS )=0.000 E(NOE )=108.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.361 E(kin)=83.909 temperature=4.767 | | Etotal =88.578 grad(E)=0.300 E(BOND)=78.193 E(ANGL)=40.386 | | E(DIHE)=18.237 E(IMPR)=5.564 E(VDW )=26.433 E(ELEC)=52.274 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=6.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1935.650 E(kin)=8895.302 temperature=505.371 | | Etotal =-10830.952 grad(E)=39.274 E(BOND)=3410.443 E(ANGL)=2499.131 | | E(DIHE)=2922.098 E(IMPR)=242.778 E(VDW )=505.437 E(ELEC)=-20536.866 | | E(HARM)=0.000 E(CDIH)=23.036 E(NCS )=0.000 E(NOE )=102.991 | | 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 100 steps ----------------------- | E(kin)+E(total)=307.432 E(kin)=222.548 temperature=12.644 | | Etotal =191.249 grad(E)=0.905 E(BOND)=140.784 E(ANGL)=62.761 | | E(DIHE)=36.833 E(IMPR)=13.026 E(VDW )=64.302 E(ELEC)=71.740 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=8.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2303.092 E(kin)=8829.156 temperature=501.613 | | Etotal =-11132.248 grad(E)=38.477 E(BOND)=3331.491 E(ANGL)=2455.686 | | E(DIHE)=2872.913 E(IMPR)=236.324 E(VDW )=687.297 E(ELEC)=-20833.952 | | E(HARM)=0.000 E(CDIH)=14.430 E(NCS )=0.000 E(NOE )=103.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2290.817 E(kin)=8816.459 temperature=500.891 | | Etotal =-11107.276 grad(E)=38.729 E(BOND)=3329.773 E(ANGL)=2481.618 | | E(DIHE)=2892.723 E(IMPR)=235.568 E(VDW )=610.637 E(ELEC)=-20789.094 | | E(HARM)=0.000 E(CDIH)=23.587 E(NCS )=0.000 E(NOE )=107.913 | | 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)=47.843 E(kin)=71.327 temperature=4.052 | | Etotal =72.458 grad(E)=0.278 E(BOND)=60.777 E(ANGL)=48.450 | | E(DIHE)=12.087 E(IMPR)=7.571 E(VDW )=29.907 E(ELEC)=49.147 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=8.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2054.039 E(kin)=8869.021 temperature=503.877 | | Etotal =-10923.060 grad(E)=39.093 E(BOND)=3383.553 E(ANGL)=2493.293 | | E(DIHE)=2912.306 E(IMPR)=240.374 E(VDW )=540.504 E(ELEC)=-20620.942 | | E(HARM)=0.000 E(CDIH)=23.220 E(NCS )=0.000 E(NOE )=104.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=302.993 E(kin)=189.988 temperature=10.794 | | Etotal =207.610 grad(E)=0.798 E(BOND)=126.059 E(ANGL)=58.962 | | E(DIHE)=33.837 E(IMPR)=11.991 E(VDW )=74.256 E(ELEC)=135.550 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=8.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2353.102 E(kin)=8813.559 temperature=500.726 | | Etotal =-11166.661 grad(E)=38.125 E(BOND)=3262.704 E(ANGL)=2462.878 | | E(DIHE)=2898.470 E(IMPR)=246.533 E(VDW )=641.180 E(ELEC)=-20779.933 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=95.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2371.745 E(kin)=8805.135 temperature=500.248 | | Etotal =-11176.880 grad(E)=38.504 E(BOND)=3295.930 E(ANGL)=2456.962 | | E(DIHE)=2892.695 E(IMPR)=229.887 E(VDW )=629.655 E(ELEC)=-20812.667 | | E(HARM)=0.000 E(CDIH)=18.664 E(NCS )=0.000 E(NOE )=111.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.748 E(kin)=69.501 temperature=3.949 | | Etotal =77.598 grad(E)=0.362 E(BOND)=60.209 E(ANGL)=42.819 | | E(DIHE)=11.041 E(IMPR)=10.271 E(VDW )=51.645 E(ELEC)=28.277 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=7.652 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2133.465 E(kin)=8853.050 temperature=502.970 | | Etotal =-10986.515 grad(E)=38.945 E(BOND)=3361.647 E(ANGL)=2484.210 | | E(DIHE)=2907.404 E(IMPR)=237.753 E(VDW )=562.791 E(ELEC)=-20668.873 | | E(HARM)=0.000 E(CDIH)=22.081 E(NCS )=0.000 E(NOE )=106.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=297.045 E(kin)=170.424 temperature=9.682 | | Etotal =214.269 grad(E)=0.759 E(BOND)=119.432 E(ANGL)=57.561 | | E(DIHE)=31.004 E(IMPR)=12.443 E(VDW )=79.325 E(ELEC)=144.473 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=8.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00327 0.03473 -0.00734 ang. mom. [amu A/ps] :-316540.05172 -52886.53711 194366.93664 kin. ener. [Kcal/mol] : 0.44835 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2793.510 E(kin)=8284.421 temperature=470.664 | | Etotal =-11077.931 grad(E)=37.437 E(BOND)=3191.785 E(ANGL)=2523.913 | | E(DIHE)=2898.470 E(IMPR)=345.146 E(VDW )=641.180 E(ELEC)=-20779.933 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=95.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3237.541 E(kin)=8367.291 temperature=475.373 | | Etotal =-11604.832 grad(E)=35.895 E(BOND)=2933.224 E(ANGL)=2207.847 | | E(DIHE)=2888.261 E(IMPR)=269.034 E(VDW )=534.075 E(ELEC)=-20539.857 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=88.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3149.115 E(kin)=8413.401 temperature=477.992 | | Etotal =-11562.516 grad(E)=36.001 E(BOND)=2945.089 E(ANGL)=2303.533 | | E(DIHE)=2890.813 E(IMPR)=289.429 E(VDW )=606.373 E(ELEC)=-20720.431 | | E(HARM)=0.000 E(CDIH)=17.125 E(NCS )=0.000 E(NOE )=105.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.145 E(kin)=93.834 temperature=5.331 | | Etotal =81.834 grad(E)=0.339 E(BOND)=56.283 E(ANGL)=64.420 | | E(DIHE)=10.926 E(IMPR)=23.504 E(VDW )=31.292 E(ELEC)=55.298 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=6.571 | | 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 748510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3023.170 E(kin)=8302.097 temperature=471.669 | | Etotal =-11325.266 grad(E)=36.442 E(BOND)=2985.588 E(ANGL)=2298.149 | | E(DIHE)=2889.971 E(IMPR)=270.117 E(VDW )=599.547 E(ELEC)=-20496.465 | | E(HARM)=0.000 E(CDIH)=17.903 E(NCS )=0.000 E(NOE )=109.924 | | 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)=-3157.214 E(kin)=8334.031 temperature=473.483 | | Etotal =-11491.245 grad(E)=35.962 E(BOND)=2927.408 E(ANGL)=2294.062 | | E(DIHE)=2894.223 E(IMPR)=262.733 E(VDW )=550.586 E(ELEC)=-20536.935 | | E(HARM)=0.000 E(CDIH)=18.158 E(NCS )=0.000 E(NOE )=98.520 | | 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)=56.638 E(kin)=70.470 temperature=4.004 | | Etotal =96.747 grad(E)=0.400 E(BOND)=51.850 E(ANGL)=51.543 | | E(DIHE)=13.995 E(IMPR)=5.939 E(VDW )=36.982 E(ELEC)=26.598 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=11.163 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3153.164 E(kin)=8373.716 temperature=475.738 | | Etotal =-11526.881 grad(E)=35.981 E(BOND)=2936.248 E(ANGL)=2298.798 | | E(DIHE)=2892.518 E(IMPR)=276.081 E(VDW )=578.479 E(ELEC)=-20628.683 | | E(HARM)=0.000 E(CDIH)=17.641 E(NCS )=0.000 E(NOE )=102.036 | | 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 100 steps ----------------------- | E(kin)+E(total)=93.371 E(kin)=91.980 temperature=5.226 | | Etotal =96.428 grad(E)=0.371 E(BOND)=54.829 E(ANGL)=58.530 | | E(DIHE)=12.670 E(IMPR)=21.726 E(VDW )=44.176 E(ELEC)=101.491 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=9.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2916.477 E(kin)=8365.624 temperature=475.278 | | Etotal =-11282.102 grad(E)=36.479 E(BOND)=2955.305 E(ANGL)=2328.983 | | E(DIHE)=2892.139 E(IMPR)=285.602 E(VDW )=485.089 E(ELEC)=-20357.918 | | E(HARM)=0.000 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=112.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2935.707 E(kin)=8350.159 temperature=474.399 | | Etotal =-11285.867 grad(E)=36.161 E(BOND)=2944.587 E(ANGL)=2355.702 | | E(DIHE)=2883.213 E(IMPR)=273.491 E(VDW )=479.911 E(ELEC)=-20348.197 | | E(HARM)=0.000 E(CDIH)=18.066 E(NCS )=0.000 E(NOE )=107.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.203 E(kin)=77.742 temperature=4.417 | | Etotal =97.969 grad(E)=0.489 E(BOND)=60.385 E(ANGL)=41.389 | | E(DIHE)=5.844 E(IMPR)=7.358 E(VDW )=35.164 E(ELEC)=68.448 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3080.679 E(kin)=8365.864 temperature=475.291 | | Etotal =-11446.543 grad(E)=36.041 E(BOND)=2939.028 E(ANGL)=2317.766 | | E(DIHE)=2889.416 E(IMPR)=275.218 E(VDW )=545.623 E(ELEC)=-20535.188 | | E(HARM)=0.000 E(CDIH)=17.783 E(NCS )=0.000 E(NOE )=103.811 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.514 E(kin)=88.194 temperature=5.011 | | Etotal =149.354 grad(E)=0.423 E(BOND)=56.878 E(ANGL)=59.787 | | E(DIHE)=11.732 E(IMPR)=18.282 E(VDW )=62.227 E(ELEC)=160.970 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=8.782 | | 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 744277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2846.615 E(kin)=8317.246 temperature=472.529 | | Etotal =-11163.860 grad(E)=36.694 E(BOND)=2859.236 E(ANGL)=2407.097 | | E(DIHE)=2914.427 E(IMPR)=278.019 E(VDW )=467.134 E(ELEC)=-20193.242 | | E(HARM)=0.000 E(CDIH)=17.696 E(NCS )=0.000 E(NOE )=85.773 | | 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)=-2928.427 E(kin)=8352.823 temperature=474.551 | | Etotal =-11281.250 grad(E)=36.071 E(BOND)=2933.861 E(ANGL)=2341.655 | | E(DIHE)=2917.891 E(IMPR)=276.422 E(VDW )=492.261 E(ELEC)=-20361.036 | | E(HARM)=0.000 E(CDIH)=18.605 E(NCS )=0.000 E(NOE )=99.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.617 E(kin)=56.228 temperature=3.194 | | Etotal =78.356 grad(E)=0.367 E(BOND)=40.697 E(ANGL)=55.388 | | E(DIHE)=15.537 E(IMPR)=9.211 E(VDW )=25.680 E(ELEC)=56.592 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=8.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3042.616 E(kin)=8362.604 temperature=475.106 | | Etotal =-11405.219 grad(E)=36.049 E(BOND)=2937.736 E(ANGL)=2323.738 | | E(DIHE)=2896.535 E(IMPR)=275.519 E(VDW )=532.283 E(ELEC)=-20491.650 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=102.631 | | 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)=135.302 E(kin)=81.584 temperature=4.635 | | Etotal =152.930 grad(E)=0.410 E(BOND)=53.342 E(ANGL)=59.622 | | E(DIHE)=17.765 E(IMPR)=16.497 E(VDW )=60.025 E(ELEC)=160.999 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=8.869 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : -0.00934 -0.02320 -0.09590 ang. mom. [amu A/ps] : 108739.26735 88179.03060 166773.80590 kin. ener. [Kcal/mol] : 3.46555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3039.385 E(kin)=8005.677 temperature=454.828 | | Etotal =-11045.061 grad(E)=36.243 E(BOND)=2804.163 E(ANGL)=2469.761 | | E(DIHE)=2914.427 E(IMPR)=389.226 E(VDW )=467.134 E(ELEC)=-20193.242 | | E(HARM)=0.000 E(CDIH)=17.696 E(NCS )=0.000 E(NOE )=85.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3678.732 E(kin)=7971.535 temperature=452.888 | | Etotal =-11650.267 grad(E)=34.440 E(BOND)=2606.016 E(ANGL)=2230.248 | | E(DIHE)=2883.901 E(IMPR)=291.168 E(VDW )=376.296 E(ELEC)=-20164.242 | | E(HARM)=0.000 E(CDIH)=18.358 E(NCS )=0.000 E(NOE )=107.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3548.746 E(kin)=7995.943 temperature=454.275 | | Etotal =-11544.689 grad(E)=34.585 E(BOND)=2726.505 E(ANGL)=2235.778 | | E(DIHE)=2904.615 E(IMPR)=315.164 E(VDW )=421.013 E(ELEC)=-20259.112 | | E(HARM)=0.000 E(CDIH)=17.580 E(NCS )=0.000 E(NOE )=93.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.551 E(kin)=97.826 temperature=5.558 | | Etotal =104.807 grad(E)=0.372 E(BOND)=72.898 E(ANGL)=59.408 | | E(DIHE)=14.683 E(IMPR)=18.148 E(VDW )=50.036 E(ELEC)=67.246 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=9.497 | | 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 743126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3859.994 E(kin)=7945.709 temperature=451.421 | | Etotal =-11805.703 grad(E)=34.167 E(BOND)=2671.530 E(ANGL)=2200.676 | | E(DIHE)=2884.428 E(IMPR)=313.172 E(VDW )=523.543 E(ELEC)=-20506.551 | | E(HARM)=0.000 E(CDIH)=18.339 E(NCS )=0.000 E(NOE )=89.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3742.658 E(kin)=7942.555 temperature=451.242 | | Etotal =-11685.213 grad(E)=34.396 E(BOND)=2708.852 E(ANGL)=2171.245 | | E(DIHE)=2883.551 E(IMPR)=289.323 E(VDW )=481.319 E(ELEC)=-20347.013 | | E(HARM)=0.000 E(CDIH)=18.494 E(NCS )=0.000 E(NOE )=109.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.416 E(kin)=54.026 temperature=3.069 | | Etotal =86.551 grad(E)=0.267 E(BOND)=57.158 E(ANGL)=38.732 | | E(DIHE)=9.500 E(IMPR)=13.100 E(VDW )=53.876 E(ELEC)=91.441 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=9.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3645.702 E(kin)=7969.249 temperature=452.758 | | Etotal =-11614.951 grad(E)=34.490 E(BOND)=2717.678 E(ANGL)=2203.512 | | E(DIHE)=2894.083 E(IMPR)=302.244 E(VDW )=451.166 E(ELEC)=-20303.063 | | E(HARM)=0.000 E(CDIH)=18.037 E(NCS )=0.000 E(NOE )=101.393 | | 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)=161.943 E(kin)=83.408 temperature=4.739 | | Etotal =119.057 grad(E)=0.337 E(BOND)=66.095 E(ANGL)=59.631 | | E(DIHE)=16.243 E(IMPR)=20.431 E(VDW )=60.103 E(ELEC)=91.506 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=12.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3831.965 E(kin)=7945.710 temperature=451.421 | | Etotal =-11777.675 grad(E)=34.197 E(BOND)=2692.449 E(ANGL)=2149.090 | | E(DIHE)=2871.396 E(IMPR)=325.898 E(VDW )=663.840 E(ELEC)=-20604.205 | | E(HARM)=0.000 E(CDIH)=14.373 E(NCS )=0.000 E(NOE )=109.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3808.913 E(kin)=7917.138 temperature=449.798 | | Etotal =-11726.052 grad(E)=34.326 E(BOND)=2702.685 E(ANGL)=2178.414 | | E(DIHE)=2886.088 E(IMPR)=301.110 E(VDW )=541.390 E(ELEC)=-20453.949 | | E(HARM)=0.000 E(CDIH)=15.261 E(NCS )=0.000 E(NOE )=102.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.762 E(kin)=38.390 temperature=2.181 | | Etotal =37.627 grad(E)=0.143 E(BOND)=49.458 E(ANGL)=38.144 | | E(DIHE)=9.273 E(IMPR)=10.772 E(VDW )=41.481 E(ELEC)=66.659 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=12.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3700.106 E(kin)=7951.879 temperature=451.772 | | Etotal =-11651.985 grad(E)=34.436 E(BOND)=2712.681 E(ANGL)=2195.146 | | E(DIHE)=2891.418 E(IMPR)=301.866 E(VDW )=481.241 E(ELEC)=-20353.358 | | E(HARM)=0.000 E(CDIH)=17.111 E(NCS )=0.000 E(NOE )=101.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.545 E(kin)=75.714 temperature=4.302 | | Etotal =112.537 grad(E)=0.298 E(BOND)=61.463 E(ANGL)=54.731 | | E(DIHE)=14.791 E(IMPR)=17.811 E(VDW )=69.215 E(ELEC)=110.103 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=12.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3941.365 E(kin)=7916.808 temperature=449.779 | | Etotal =-11858.173 grad(E)=34.111 E(BOND)=2685.535 E(ANGL)=2214.558 | | E(DIHE)=2898.637 E(IMPR)=300.737 E(VDW )=521.410 E(ELEC)=-20592.191 | | E(HARM)=0.000 E(CDIH)=21.204 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3888.607 E(kin)=7933.230 temperature=450.712 | | Etotal =-11821.837 grad(E)=34.238 E(BOND)=2691.959 E(ANGL)=2198.405 | | E(DIHE)=2886.941 E(IMPR)=301.627 E(VDW )=500.307 E(ELEC)=-20517.765 | | E(HARM)=0.000 E(CDIH)=16.938 E(NCS )=0.000 E(NOE )=99.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.025 E(kin)=36.738 temperature=2.087 | | Etotal =56.074 grad(E)=0.180 E(BOND)=45.518 E(ANGL)=26.416 | | E(DIHE)=9.659 E(IMPR)=14.092 E(VDW )=61.520 E(ELEC)=57.295 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=9.533 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3747.231 E(kin)=7947.216 temperature=451.507 | | Etotal =-11694.448 grad(E)=34.386 E(BOND)=2707.500 E(ANGL)=2195.961 | | E(DIHE)=2890.299 E(IMPR)=301.806 E(VDW )=486.007 E(ELEC)=-20394.460 | | E(HARM)=0.000 E(CDIH)=17.068 E(NCS )=0.000 E(NOE )=101.372 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.642 E(kin)=68.572 temperature=3.896 | | Etotal =125.275 grad(E)=0.286 E(BOND)=58.581 E(ANGL)=49.225 | | E(DIHE)=13.826 E(IMPR)=16.958 E(VDW )=67.878 E(ELEC)=122.396 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=11.848 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.01258 -0.02084 -0.03201 ang. mom. [amu A/ps] :-108088.84023 37306.76788-248289.52885 kin. ener. [Kcal/mol] : 0.57064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4188.100 E(kin)=7534.059 temperature=428.034 | | Etotal =-11722.159 grad(E)=33.790 E(BOND)=2640.794 E(ANGL)=2275.018 | | E(DIHE)=2898.637 E(IMPR)=421.032 E(VDW )=521.410 E(ELEC)=-20592.191 | | E(HARM)=0.000 E(CDIH)=21.204 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 | ------------------------------------------------------------------------------- NBONDS: found 745360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4795.041 E(kin)=7459.893 temperature=423.820 | | Etotal =-12254.934 grad(E)=32.651 E(BOND)=2505.076 E(ANGL)=2100.584 | | E(DIHE)=2883.061 E(IMPR)=331.433 E(VDW )=673.453 E(ELEC)=-20859.091 | | E(HARM)=0.000 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=97.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4545.925 E(kin)=7552.814 temperature=429.099 | | Etotal =-12098.739 grad(E)=32.827 E(BOND)=2510.678 E(ANGL)=2125.182 | | E(DIHE)=2896.433 E(IMPR)=345.768 E(VDW )=555.256 E(ELEC)=-20645.411 | | E(HARM)=0.000 E(CDIH)=16.771 E(NCS )=0.000 E(NOE )=96.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.488 E(kin)=48.704 temperature=2.767 | | Etotal =134.577 grad(E)=0.305 E(BOND)=40.737 E(ANGL)=48.685 | | E(DIHE)=9.373 E(IMPR)=21.855 E(VDW )=42.753 E(ELEC)=95.737 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=5.231 | | 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 745529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4784.639 E(kin)=7435.745 temperature=422.448 | | Etotal =-12220.385 grad(E)=32.836 E(BOND)=2564.168 E(ANGL)=2110.733 | | E(DIHE)=2870.939 E(IMPR)=299.378 E(VDW )=595.462 E(ELEC)=-20766.254 | | E(HARM)=0.000 E(CDIH)=16.537 E(NCS )=0.000 E(NOE )=88.653 | | 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)=-4802.685 E(kin)=7479.601 temperature=424.940 | | Etotal =-12282.286 grad(E)=32.567 E(BOND)=2486.112 E(ANGL)=2062.345 | | E(DIHE)=2886.333 E(IMPR)=303.248 E(VDW )=621.764 E(ELEC)=-20756.863 | | E(HARM)=0.000 E(CDIH)=15.253 E(NCS )=0.000 E(NOE )=99.524 | | 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)=22.465 E(kin)=39.836 temperature=2.263 | | Etotal =44.557 grad(E)=0.246 E(BOND)=54.463 E(ANGL)=33.146 | | E(DIHE)=6.988 E(IMPR)=11.007 E(VDW )=32.627 E(ELEC)=53.759 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4674.305 E(kin)=7516.207 temperature=427.020 | | Etotal =-12190.512 grad(E)=32.697 E(BOND)=2498.395 E(ANGL)=2093.763 | | E(DIHE)=2891.383 E(IMPR)=324.508 E(VDW )=588.510 E(ELEC)=-20701.137 | | E(HARM)=0.000 E(CDIH)=16.012 E(NCS )=0.000 E(NOE )=98.054 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.770 E(kin)=57.615 temperature=3.273 | | Etotal =135.906 grad(E)=0.306 E(BOND)=49.636 E(ANGL)=52.169 | | E(DIHE)=9.688 E(IMPR)=27.411 E(VDW )=50.517 E(ELEC)=95.567 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=5.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4797.773 E(kin)=7492.274 temperature=425.660 | | Etotal =-12290.047 grad(E)=32.663 E(BOND)=2498.680 E(ANGL)=2063.191 | | E(DIHE)=2864.664 E(IMPR)=300.540 E(VDW )=521.094 E(ELEC)=-20684.582 | | E(HARM)=0.000 E(CDIH)=19.397 E(NCS )=0.000 E(NOE )=126.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4797.573 E(kin)=7482.658 temperature=425.114 | | Etotal =-12280.231 grad(E)=32.570 E(BOND)=2488.104 E(ANGL)=2058.758 | | E(DIHE)=2867.664 E(IMPR)=309.834 E(VDW )=563.026 E(ELEC)=-20694.343 | | E(HARM)=0.000 E(CDIH)=18.121 E(NCS )=0.000 E(NOE )=108.604 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.651 E(kin)=28.746 temperature=1.633 | | Etotal =31.125 grad(E)=0.185 E(BOND)=51.664 E(ANGL)=27.491 | | E(DIHE)=11.041 E(IMPR)=6.902 E(VDW )=23.538 E(ELEC)=43.500 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=11.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4715.395 E(kin)=7505.024 temperature=426.384 | | Etotal =-12220.419 grad(E)=32.655 E(BOND)=2494.965 E(ANGL)=2082.095 | | E(DIHE)=2883.477 E(IMPR)=319.617 E(VDW )=580.015 E(ELEC)=-20698.872 | | E(HARM)=0.000 E(CDIH)=16.715 E(NCS )=0.000 E(NOE )=101.571 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.542 E(kin)=52.332 temperature=2.973 | | Etotal =120.106 grad(E)=0.278 E(BOND)=50.555 E(ANGL)=48.359 | | E(DIHE)=15.107 E(IMPR)=23.762 E(VDW )=45.059 E(ELEC)=82.035 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=9.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4696.470 E(kin)=7567.949 temperature=429.959 | | Etotal =-12264.419 grad(E)=32.640 E(BOND)=2500.818 E(ANGL)=2094.736 | | E(DIHE)=2901.388 E(IMPR)=316.857 E(VDW )=541.947 E(ELEC)=-20721.098 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=88.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4760.091 E(kin)=7470.343 temperature=424.414 | | Etotal =-12230.434 grad(E)=32.612 E(BOND)=2486.886 E(ANGL)=2079.851 | | E(DIHE)=2893.663 E(IMPR)=306.743 E(VDW )=548.037 E(ELEC)=-20657.990 | | E(HARM)=0.000 E(CDIH)=14.555 E(NCS )=0.000 E(NOE )=97.822 | | 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)=44.178 E(kin)=42.133 temperature=2.394 | | Etotal =59.717 grad(E)=0.239 E(BOND)=51.399 E(ANGL)=29.402 | | E(DIHE)=18.116 E(IMPR)=14.005 E(VDW )=30.396 E(ELEC)=50.263 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=9.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4726.569 E(kin)=7496.354 temperature=425.892 | | Etotal =-12222.922 grad(E)=32.644 E(BOND)=2492.945 E(ANGL)=2081.534 | | E(DIHE)=2886.023 E(IMPR)=316.398 E(VDW )=572.021 E(ELEC)=-20688.652 | | E(HARM)=0.000 E(CDIH)=16.175 E(NCS )=0.000 E(NOE )=100.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.640 E(kin)=52.185 temperature=2.965 | | Etotal =108.302 grad(E)=0.270 E(BOND)=50.887 E(ANGL)=44.396 | | E(DIHE)=16.513 E(IMPR)=22.441 E(VDW )=44.107 E(ELEC)=77.410 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=9.615 | | 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] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.03695 0.06385 -0.02536 ang. mom. [amu A/ps] : 34816.73068 211853.95899-272049.36886 kin. ener. [Kcal/mol] : 2.14728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5144.661 E(kin)=6975.633 temperature=396.308 | | Etotal =-12120.294 grad(E)=32.431 E(BOND)=2460.699 E(ANGL)=2152.237 | | E(DIHE)=2901.388 E(IMPR)=443.600 E(VDW )=541.947 E(ELEC)=-20721.098 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=88.635 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5726.213 E(kin)=7003.712 temperature=397.903 | | Etotal =-12729.925 grad(E)=31.766 E(BOND)=2424.016 E(ANGL)=1955.461 | | E(DIHE)=2855.649 E(IMPR)=317.720 E(VDW )=547.539 E(ELEC)=-20945.194 | | E(HARM)=0.000 E(CDIH)=21.169 E(NCS )=0.000 E(NOE )=93.714 | | 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)=-5457.563 E(kin)=7113.360 temperature=404.133 | | Etotal =-12570.923 grad(E)=31.467 E(BOND)=2381.993 E(ANGL)=1953.507 | | E(DIHE)=2901.253 E(IMPR)=343.227 E(VDW )=585.361 E(ELEC)=-20842.841 | | E(HARM)=0.000 E(CDIH)=15.334 E(NCS )=0.000 E(NOE )=91.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.559 E(kin)=67.320 temperature=3.825 | | Etotal =171.034 grad(E)=0.473 E(BOND)=56.291 E(ANGL)=62.174 | | E(DIHE)=25.732 E(IMPR)=34.478 E(VDW )=22.941 E(ELEC)=61.382 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=8.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5676.359 E(kin)=7028.528 temperature=399.313 | | Etotal =-12704.887 grad(E)=31.419 E(BOND)=2412.214 E(ANGL)=1934.157 | | E(DIHE)=2877.948 E(IMPR)=315.771 E(VDW )=620.567 E(ELEC)=-20979.518 | | E(HARM)=0.000 E(CDIH)=12.239 E(NCS )=0.000 E(NOE )=101.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5735.056 E(kin)=7034.156 temperature=399.633 | | Etotal =-12769.212 grad(E)=31.149 E(BOND)=2343.679 E(ANGL)=1901.366 | | E(DIHE)=2876.172 E(IMPR)=323.493 E(VDW )=567.445 E(ELEC)=-20898.758 | | E(HARM)=0.000 E(CDIH)=15.184 E(NCS )=0.000 E(NOE )=102.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.862 E(kin)=52.149 temperature=2.963 | | Etotal =60.623 grad(E)=0.433 E(BOND)=50.926 E(ANGL)=41.911 | | E(DIHE)=9.299 E(IMPR)=10.130 E(VDW )=46.901 E(ELEC)=48.759 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=5.832 | | 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)=-5596.310 E(kin)=7073.758 temperature=401.883 | | Etotal =-12670.068 grad(E)=31.308 E(BOND)=2362.836 E(ANGL)=1927.436 | | E(DIHE)=2888.713 E(IMPR)=333.360 E(VDW )=576.403 E(ELEC)=-20870.799 | | E(HARM)=0.000 E(CDIH)=15.259 E(NCS )=0.000 E(NOE )=96.725 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.427 E(kin)=72.070 temperature=4.095 | | Etotal =162.153 grad(E)=0.481 E(BOND)=56.992 E(ANGL)=59.083 | | E(DIHE)=23.056 E(IMPR)=27.259 E(VDW )=37.990 E(ELEC)=62.083 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=9.095 | | 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 743282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5698.462 E(kin)=7046.161 temperature=400.315 | | Etotal =-12744.623 grad(E)=31.350 E(BOND)=2415.140 E(ANGL)=1901.801 | | E(DIHE)=2872.678 E(IMPR)=336.162 E(VDW )=558.231 E(ELEC)=-20944.562 | | E(HARM)=0.000 E(CDIH)=11.121 E(NCS )=0.000 E(NOE )=104.805 | | 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)=-5685.018 E(kin)=7044.661 temperature=400.230 | | Etotal =-12729.680 grad(E)=31.212 E(BOND)=2351.070 E(ANGL)=1904.580 | | E(DIHE)=2875.589 E(IMPR)=313.589 E(VDW )=663.752 E(ELEC)=-20955.995 | | E(HARM)=0.000 E(CDIH)=14.567 E(NCS )=0.000 E(NOE )=103.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.141 E(kin)=48.252 temperature=2.741 | | Etotal =51.638 grad(E)=0.319 E(BOND)=57.458 E(ANGL)=33.007 | | E(DIHE)=10.873 E(IMPR)=18.137 E(VDW )=41.532 E(ELEC)=48.276 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=8.539 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5625.879 E(kin)=7064.059 temperature=401.332 | | Etotal =-12689.938 grad(E)=31.276 E(BOND)=2358.914 E(ANGL)=1919.818 | | E(DIHE)=2884.338 E(IMPR)=326.770 E(VDW )=605.519 E(ELEC)=-20899.198 | | E(HARM)=0.000 E(CDIH)=15.029 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 150 steps ----------------------- | E(kin)+E(total)=156.633 E(kin)=66.535 temperature=3.780 | | Etotal =138.591 grad(E)=0.436 E(BOND)=57.416 E(ANGL)=52.976 | | E(DIHE)=20.786 E(IMPR)=26.304 E(VDW )=56.856 E(ELEC)=70.422 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=9.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5663.462 E(kin)=7063.902 temperature=401.323 | | Etotal =-12727.365 grad(E)=30.906 E(BOND)=2339.120 E(ANGL)=1959.564 | | E(DIHE)=2899.145 E(IMPR)=306.273 E(VDW )=487.626 E(ELEC)=-20831.081 | | E(HARM)=0.000 E(CDIH)=15.411 E(NCS )=0.000 E(NOE )=96.579 | | 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)=-5671.188 E(kin)=7034.458 temperature=399.650 | | Etotal =-12705.645 grad(E)=31.220 E(BOND)=2347.196 E(ANGL)=1931.961 | | E(DIHE)=2891.153 E(IMPR)=315.980 E(VDW )=565.107 E(ELEC)=-20872.791 | | E(HARM)=0.000 E(CDIH)=16.747 E(NCS )=0.000 E(NOE )=99.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.284 E(kin)=55.982 temperature=3.181 | | Etotal =62.098 grad(E)=0.296 E(BOND)=60.994 E(ANGL)=26.645 | | E(DIHE)=5.589 E(IMPR)=9.766 E(VDW )=53.988 E(ELEC)=56.684 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5637.206 E(kin)=7056.659 temperature=400.911 | | Etotal =-12693.865 grad(E)=31.262 E(BOND)=2355.985 E(ANGL)=1922.853 | | E(DIHE)=2886.042 E(IMPR)=324.072 E(VDW )=595.416 E(ELEC)=-20892.596 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=98.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.191 E(kin)=65.330 temperature=3.712 | | Etotal =124.161 grad(E)=0.406 E(BOND)=58.551 E(ANGL)=48.062 | | E(DIHE)=18.454 E(IMPR)=23.761 E(VDW )=58.816 E(ELEC)=68.217 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=8.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : -0.00160 0.01966 -0.02647 ang. mom. [amu A/ps] : 159198.52187 148735.35039 20619.96324 kin. ener. [Kcal/mol] : 0.38448 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5818.813 E(kin)=6770.020 temperature=384.626 | | Etotal =-12588.833 grad(E)=30.763 E(BOND)=2301.842 E(ANGL)=2012.864 | | E(DIHE)=2899.145 E(IMPR)=428.782 E(VDW )=487.626 E(ELEC)=-20831.081 | | E(HARM)=0.000 E(CDIH)=15.411 E(NCS )=0.000 E(NOE )=96.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6421.124 E(kin)=6585.876 temperature=374.165 | | Etotal =-13007.000 grad(E)=30.348 E(BOND)=2253.872 E(ANGL)=1826.893 | | E(DIHE)=2882.852 E(IMPR)=332.059 E(VDW )=529.088 E(ELEC)=-20937.597 | | E(HARM)=0.000 E(CDIH)=11.483 E(NCS )=0.000 E(NOE )=94.349 | | 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)=-6236.798 E(kin)=6671.609 temperature=379.035 | | Etotal =-12908.407 grad(E)=30.313 E(BOND)=2264.815 E(ANGL)=1851.032 | | E(DIHE)=2887.126 E(IMPR)=336.165 E(VDW )=533.922 E(ELEC)=-20895.131 | | E(HARM)=0.000 E(CDIH)=14.393 E(NCS )=0.000 E(NOE )=99.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.603 E(kin)=59.168 temperature=3.362 | | Etotal =128.502 grad(E)=0.235 E(BOND)=42.449 E(ANGL)=46.369 | | E(DIHE)=9.603 E(IMPR)=23.114 E(VDW )=22.583 E(ELEC)=68.235 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=10.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6516.350 E(kin)=6561.956 temperature=372.806 | | Etotal =-13078.306 grad(E)=30.061 E(BOND)=2330.578 E(ANGL)=1800.013 | | E(DIHE)=2863.898 E(IMPR)=317.699 E(VDW )=542.568 E(ELEC)=-21037.579 | | E(HARM)=0.000 E(CDIH)=13.111 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6508.435 E(kin)=6611.083 temperature=375.597 | | Etotal =-13119.519 grad(E)=29.996 E(BOND)=2238.055 E(ANGL)=1812.490 | | E(DIHE)=2880.888 E(IMPR)=298.348 E(VDW )=516.682 E(ELEC)=-20978.518 | | E(HARM)=0.000 E(CDIH)=13.962 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 50 steps ----------------------- | E(kin)+E(total)=47.341 E(kin)=32.790 temperature=1.863 | | Etotal =47.107 grad(E)=0.156 E(BOND)=46.716 E(ANGL)=24.628 | | E(DIHE)=10.074 E(IMPR)=19.453 E(VDW )=19.004 E(ELEC)=51.890 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=8.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6372.617 E(kin)=6641.346 temperature=377.316 | | Etotal =-13013.963 grad(E)=30.155 E(BOND)=2251.435 E(ANGL)=1831.761 | | E(DIHE)=2884.007 E(IMPR)=317.256 E(VDW )=525.302 E(ELEC)=-20936.824 | | E(HARM)=0.000 E(CDIH)=14.178 E(NCS )=0.000 E(NOE )=98.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.108 E(kin)=56.603 temperature=3.216 | | Etotal =143.206 grad(E)=0.255 E(BOND)=46.596 E(ANGL)=41.829 | | E(DIHE)=10.324 E(IMPR)=28.529 E(VDW )=22.581 E(ELEC)=73.571 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=9.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6685.984 E(kin)=6596.766 temperature=374.783 | | Etotal =-13282.750 grad(E)=29.819 E(BOND)=2244.905 E(ANGL)=1726.911 | | E(DIHE)=2871.304 E(IMPR)=300.821 E(VDW )=715.180 E(ELEC)=-21249.533 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=97.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6589.324 E(kin)=6622.549 temperature=376.248 | | Etotal =-13211.873 grad(E)=29.927 E(BOND)=2237.344 E(ANGL)=1784.061 | | E(DIHE)=2871.427 E(IMPR)=311.344 E(VDW )=645.684 E(ELEC)=-21173.955 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=98.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.350 E(kin)=25.315 temperature=1.438 | | Etotal =61.549 grad(E)=0.170 E(BOND)=47.487 E(ANGL)=31.672 | | E(DIHE)=4.746 E(IMPR)=9.972 E(VDW )=50.732 E(ELEC)=81.010 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=9.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6444.852 E(kin)=6635.080 temperature=376.960 | | Etotal =-13079.933 grad(E)=30.079 E(BOND)=2246.738 E(ANGL)=1815.861 | | E(DIHE)=2879.813 E(IMPR)=315.286 E(VDW )=565.429 E(ELEC)=-21015.868 | | E(HARM)=0.000 E(CDIH)=14.122 E(NCS )=0.000 E(NOE )=98.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.773 E(kin)=49.275 temperature=2.799 | | Etotal =153.749 grad(E)=0.254 E(BOND)=47.363 E(ANGL)=44.793 | | E(DIHE)=10.664 E(IMPR)=24.156 E(VDW )=66.470 E(ELEC)=135.247 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=9.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6710.689 E(kin)=6582.494 temperature=373.973 | | Etotal =-13293.183 grad(E)=29.759 E(BOND)=2230.771 E(ANGL)=1789.546 | | E(DIHE)=2882.774 E(IMPR)=319.119 E(VDW )=743.372 E(ELEC)=-21361.313 | | E(HARM)=0.000 E(CDIH)=11.502 E(NCS )=0.000 E(NOE )=91.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6666.563 E(kin)=6602.718 temperature=375.122 | | Etotal =-13269.282 grad(E)=29.893 E(BOND)=2230.793 E(ANGL)=1787.072 | | E(DIHE)=2871.287 E(IMPR)=307.750 E(VDW )=732.848 E(ELEC)=-21305.000 | | E(HARM)=0.000 E(CDIH)=13.938 E(NCS )=0.000 E(NOE )=92.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.925 E(kin)=38.619 temperature=2.194 | | Etotal =48.075 grad(E)=0.246 E(BOND)=41.313 E(ANGL)=26.243 | | E(DIHE)=8.021 E(IMPR)=17.650 E(VDW )=27.886 E(ELEC)=70.973 | | E(HARM)=0.000 E(CDIH)=3.898 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 200 steps ----------------------------- | E(kin)+E(total)=-6500.280 E(kin)=6626.990 temperature=376.500 | | Etotal =-13127.270 grad(E)=30.032 E(BOND)=2242.752 E(ANGL)=1808.664 | | E(DIHE)=2877.682 E(IMPR)=313.402 E(VDW )=607.284 E(ELEC)=-21088.151 | | E(HARM)=0.000 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=97.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.908 E(kin)=48.890 temperature=2.778 | | Etotal =158.207 grad(E)=0.264 E(BOND)=46.441 E(ANGL)=42.806 | | E(DIHE)=10.724 E(IMPR)=22.938 E(VDW )=93.614 E(ELEC)=175.079 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=9.308 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.03157 0.02048 0.02801 ang. mom. [amu A/ps] : -68087.59111 -12945.91903-114198.00947 kin. ener. [Kcal/mol] : 0.77630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6994.823 E(kin)=6151.170 temperature=349.468 | | Etotal =-13145.993 grad(E)=29.723 E(BOND)=2196.791 E(ANGL)=1843.069 | | E(DIHE)=2882.774 E(IMPR)=446.767 E(VDW )=743.372 E(ELEC)=-21361.313 | | E(HARM)=0.000 E(CDIH)=11.502 E(NCS )=0.000 E(NOE )=91.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7573.419 E(kin)=6248.934 temperature=355.022 | | Etotal =-13822.353 grad(E)=28.714 E(BOND)=2098.726 E(ANGL)=1668.459 | | E(DIHE)=2880.562 E(IMPR)=296.023 E(VDW )=672.857 E(ELEC)=-21555.527 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=103.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7340.206 E(kin)=6233.279 temperature=354.133 | | Etotal =-13573.485 grad(E)=29.187 E(BOND)=2152.366 E(ANGL)=1712.850 | | E(DIHE)=2875.599 E(IMPR)=333.370 E(VDW )=660.808 E(ELEC)=-21410.474 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=89.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.469 E(kin)=51.446 temperature=2.923 | | Etotal =174.579 grad(E)=0.354 E(BOND)=46.448 E(ANGL)=48.366 | | E(DIHE)=6.044 E(IMPR)=27.944 E(VDW )=45.478 E(ELEC)=66.638 | | E(HARM)=0.000 E(CDIH)=2.883 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 | ------------------------------------------------------------------------------- NBONDS: found 748253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7625.119 E(kin)=6122.588 temperature=347.844 | | Etotal =-13747.708 grad(E)=29.091 E(BOND)=2111.162 E(ANGL)=1708.741 | | E(DIHE)=2873.712 E(IMPR)=316.755 E(VDW )=652.670 E(ELEC)=-21511.792 | | E(HARM)=0.000 E(CDIH)=9.584 E(NCS )=0.000 E(NOE )=91.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7639.484 E(kin)=6165.178 temperature=350.263 | | Etotal =-13804.662 grad(E)=28.826 E(BOND)=2119.582 E(ANGL)=1648.672 | | E(DIHE)=2868.390 E(IMPR)=308.005 E(VDW )=697.488 E(ELEC)=-21555.182 | | E(HARM)=0.000 E(CDIH)=11.143 E(NCS )=0.000 E(NOE )=97.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.760 E(kin)=44.579 temperature=2.533 | | Etotal =49.659 grad(E)=0.294 E(BOND)=45.718 E(ANGL)=31.956 | | E(DIHE)=6.715 E(IMPR)=9.128 E(VDW )=51.910 E(ELEC)=49.428 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=6.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7489.845 E(kin)=6199.228 temperature=352.198 | | Etotal =-13689.074 grad(E)=29.007 E(BOND)=2135.974 E(ANGL)=1680.761 | | E(DIHE)=2871.995 E(IMPR)=320.688 E(VDW )=679.148 E(ELEC)=-21482.828 | | E(HARM)=0.000 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=93.442 | | 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 100 steps ----------------------- | E(kin)+E(total)=203.438 E(kin)=58.961 temperature=3.350 | | Etotal =172.721 grad(E)=0.372 E(BOND)=48.913 E(ANGL)=52.057 | | E(DIHE)=7.335 E(IMPR)=24.350 E(VDW )=52.132 E(ELEC)=93.150 | | E(HARM)=0.000 E(CDIH)=2.680 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 | ------------------------------------------------------------------------------- NBONDS: found 748215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7738.349 E(kin)=6171.005 temperature=350.595 | | Etotal =-13909.353 grad(E)=28.713 E(BOND)=2064.034 E(ANGL)=1692.054 | | E(DIHE)=2866.725 E(IMPR)=303.517 E(VDW )=721.805 E(ELEC)=-21656.452 | | E(HARM)=0.000 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=85.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7677.653 E(kin)=6175.007 temperature=350.822 | | Etotal =-13852.660 grad(E)=28.777 E(BOND)=2122.197 E(ANGL)=1659.820 | | E(DIHE)=2869.930 E(IMPR)=312.746 E(VDW )=688.367 E(ELEC)=-21610.265 | | E(HARM)=0.000 E(CDIH)=11.118 E(NCS )=0.000 E(NOE )=93.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.060 E(kin)=32.925 temperature=1.871 | | Etotal =50.673 grad(E)=0.161 E(BOND)=28.901 E(ANGL)=28.948 | | E(DIHE)=5.933 E(IMPR)=13.582 E(VDW )=38.897 E(ELEC)=64.733 | | E(HARM)=0.000 E(CDIH)=2.610 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)=-7552.448 E(kin)=6191.155 temperature=351.739 | | Etotal =-13743.602 grad(E)=28.930 E(BOND)=2131.382 E(ANGL)=1673.781 | | E(DIHE)=2871.306 E(IMPR)=318.040 E(VDW )=682.221 E(ELEC)=-21525.307 | | E(HARM)=0.000 E(CDIH)=11.537 E(NCS )=0.000 E(NOE )=93.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.643 E(kin)=53.003 temperature=3.011 | | Etotal =163.374 grad(E)=0.336 E(BOND)=43.767 E(ANGL)=46.727 | | E(DIHE)=6.968 E(IMPR)=21.698 E(VDW )=48.323 E(ELEC)=103.877 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=7.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7795.530 E(kin)=6218.910 temperature=353.316 | | Etotal =-14014.441 grad(E)=28.696 E(BOND)=2100.378 E(ANGL)=1598.343 | | E(DIHE)=2856.239 E(IMPR)=324.880 E(VDW )=776.624 E(ELEC)=-21779.581 | | E(HARM)=0.000 E(CDIH)=12.993 E(NCS )=0.000 E(NOE )=95.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7741.282 E(kin)=6168.956 temperature=350.478 | | Etotal =-13910.239 grad(E)=28.776 E(BOND)=2122.228 E(ANGL)=1656.742 | | E(DIHE)=2877.996 E(IMPR)=314.321 E(VDW )=774.562 E(ELEC)=-21763.241 | | E(HARM)=0.000 E(CDIH)=13.234 E(NCS )=0.000 E(NOE )=93.921 | | 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)=25.311 E(kin)=38.974 temperature=2.214 | | Etotal =48.019 grad(E)=0.092 E(BOND)=32.621 E(ANGL)=28.559 | | E(DIHE)=9.318 E(IMPR)=9.559 E(VDW )=52.921 E(ELEC)=67.735 | | E(HARM)=0.000 E(CDIH)=3.101 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)=-7599.656 E(kin)=6185.605 temperature=351.424 | | Etotal =-13785.261 grad(E)=28.892 E(BOND)=2129.093 E(ANGL)=1669.521 | | E(DIHE)=2872.979 E(IMPR)=317.110 E(VDW )=705.306 E(ELEC)=-21584.790 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=93.558 | | 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 200 steps ----------------------- | E(kin)+E(total)=183.901 E(kin)=50.785 temperature=2.885 | | Etotal =160.628 grad(E)=0.302 E(BOND)=41.454 E(ANGL)=43.542 | | E(DIHE)=8.155 E(IMPR)=19.456 E(VDW )=63.641 E(ELEC)=140.907 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=6.431 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : -0.03584 0.02952 -0.03399 ang. mom. [amu A/ps] : 100560.51434 187089.35322 -27201.11831 kin. ener. [Kcal/mol] : 1.16830 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8131.422 E(kin)=5740.915 temperature=326.160 | | Etotal =-13872.337 grad(E)=28.757 E(BOND)=2068.103 E(ANGL)=1642.770 | | E(DIHE)=2856.239 E(IMPR)=454.832 E(VDW )=776.624 E(ELEC)=-21779.581 | | E(HARM)=0.000 E(CDIH)=12.993 E(NCS )=0.000 E(NOE )=95.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8655.627 E(kin)=5778.396 temperature=328.289 | | Etotal =-14434.023 grad(E)=27.787 E(BOND)=2038.388 E(ANGL)=1584.082 | | E(DIHE)=2864.575 E(IMPR)=294.613 E(VDW )=786.431 E(ELEC)=-22101.083 | | E(HARM)=0.000 E(CDIH)=9.571 E(NCS )=0.000 E(NOE )=89.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8432.392 E(kin)=5785.284 temperature=328.680 | | Etotal =-14217.676 grad(E)=28.077 E(BOND)=2061.466 E(ANGL)=1603.238 | | E(DIHE)=2875.630 E(IMPR)=321.564 E(VDW )=777.014 E(ELEC)=-21962.810 | | E(HARM)=0.000 E(CDIH)=12.477 E(NCS )=0.000 E(NOE )=93.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.005 E(kin)=32.557 temperature=1.850 | | Etotal =141.900 grad(E)=0.218 E(BOND)=49.696 E(ANGL)=35.269 | | E(DIHE)=9.473 E(IMPR)=34.032 E(VDW )=16.509 E(ELEC)=80.302 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=5.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8672.686 E(kin)=5691.837 temperature=323.371 | | Etotal =-14364.523 grad(E)=27.965 E(BOND)=2081.926 E(ANGL)=1577.453 | | E(DIHE)=2873.853 E(IMPR)=297.601 E(VDW )=881.951 E(ELEC)=-22181.097 | | E(HARM)=0.000 E(CDIH)=8.745 E(NCS )=0.000 E(NOE )=95.045 | | 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)=-8705.219 E(kin)=5721.184 temperature=325.039 | | Etotal =-14426.403 grad(E)=27.761 E(BOND)=2027.783 E(ANGL)=1549.205 | | E(DIHE)=2873.404 E(IMPR)=312.219 E(VDW )=816.441 E(ELEC)=-22114.838 | | E(HARM)=0.000 E(CDIH)=12.216 E(NCS )=0.000 E(NOE )=97.168 | | 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)=23.306 E(kin)=38.190 temperature=2.170 | | Etotal =40.843 grad(E)=0.145 E(BOND)=48.707 E(ANGL)=17.651 | | E(DIHE)=5.162 E(IMPR)=10.267 E(VDW )=34.501 E(ELEC)=35.218 | | E(HARM)=0.000 E(CDIH)=4.132 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)=-8568.805 E(kin)=5753.234 temperature=326.860 | | Etotal =-14322.039 grad(E)=27.919 E(BOND)=2044.624 E(ANGL)=1576.221 | | E(DIHE)=2874.517 E(IMPR)=316.892 E(VDW )=796.727 E(ELEC)=-22038.824 | | E(HARM)=0.000 E(CDIH)=12.346 E(NCS )=0.000 E(NOE )=95.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.207 E(kin)=47.816 temperature=2.717 | | Etotal =147.626 grad(E)=0.243 E(BOND)=52.006 E(ANGL)=38.828 | | E(DIHE)=7.709 E(IMPR)=25.566 E(VDW )=33.468 E(ELEC)=98.094 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=5.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8811.755 E(kin)=5742.241 temperature=326.235 | | Etotal =-14553.996 grad(E)=27.540 E(BOND)=2073.011 E(ANGL)=1550.229 | | E(DIHE)=2873.857 E(IMPR)=326.062 E(VDW )=838.011 E(ELEC)=-22321.634 | | E(HARM)=0.000 E(CDIH)=8.433 E(NCS )=0.000 E(NOE )=98.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8714.420 E(kin)=5738.152 temperature=326.003 | | Etotal =-14452.572 grad(E)=27.744 E(BOND)=2038.444 E(ANGL)=1553.650 | | E(DIHE)=2874.888 E(IMPR)=301.014 E(VDW )=821.365 E(ELEC)=-22150.873 | | E(HARM)=0.000 E(CDIH)=12.352 E(NCS )=0.000 E(NOE )=96.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.631 E(kin)=32.706 temperature=1.858 | | Etotal =69.684 grad(E)=0.194 E(BOND)=52.068 E(ANGL)=27.122 | | E(DIHE)=6.236 E(IMPR)=9.830 E(VDW )=19.691 E(ELEC)=69.568 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=10.571 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8617.344 E(kin)=5748.207 temperature=326.574 | | Etotal =-14365.550 grad(E)=27.861 E(BOND)=2042.564 E(ANGL)=1568.698 | | E(DIHE)=2874.640 E(IMPR)=311.599 E(VDW )=804.940 E(ELEC)=-22076.173 | | E(HARM)=0.000 E(CDIH)=12.348 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 150 steps ----------------------- | E(kin)+E(total)=162.499 E(kin)=43.947 temperature=2.497 | | Etotal =141.188 grad(E)=0.242 E(BOND)=52.108 E(ANGL)=36.926 | | E(DIHE)=7.254 E(IMPR)=22.891 E(VDW )=31.794 E(ELEC)=104.011 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=7.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8845.077 E(kin)=5739.545 temperature=326.082 | | Etotal =-14584.622 grad(E)=27.458 E(BOND)=2098.935 E(ANGL)=1529.458 | | E(DIHE)=2863.222 E(IMPR)=283.357 E(VDW )=861.040 E(ELEC)=-22338.324 | | E(HARM)=0.000 E(CDIH)=18.075 E(NCS )=0.000 E(NOE )=99.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8829.239 E(kin)=5724.208 temperature=325.211 | | Etotal =-14553.447 grad(E)=27.617 E(BOND)=2020.921 E(ANGL)=1567.399 | | E(DIHE)=2854.564 E(IMPR)=313.144 E(VDW )=863.002 E(ELEC)=-22274.501 | | E(HARM)=0.000 E(CDIH)=13.139 E(NCS )=0.000 E(NOE )=88.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.710 E(kin)=25.369 temperature=1.441 | | Etotal =25.257 grad(E)=0.134 E(BOND)=57.718 E(ANGL)=27.175 | | E(DIHE)=11.144 E(IMPR)=18.743 E(VDW )=21.801 E(ELEC)=44.288 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=6.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8670.318 E(kin)=5742.207 temperature=326.233 | | Etotal =-14412.524 grad(E)=27.800 E(BOND)=2037.153 E(ANGL)=1568.373 | | E(DIHE)=2869.621 E(IMPR)=311.985 E(VDW )=819.455 E(ELEC)=-22125.755 | | E(HARM)=0.000 E(CDIH)=12.546 E(NCS )=0.000 E(NOE )=94.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.054 E(kin)=41.442 temperature=2.354 | | Etotal =147.410 grad(E)=0.244 E(BOND)=54.379 E(ANGL)=34.750 | | E(DIHE)=12.086 E(IMPR)=21.938 E(VDW )=38.847 E(ELEC)=126.409 | | E(HARM)=0.000 E(CDIH)=3.590 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : -0.01617 0.02357 0.00253 ang. mom. [amu A/ps] : 59253.01958 95038.07195 -59668.46442 kin. ener. [Kcal/mol] : 0.29051 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9209.025 E(kin)=5254.925 temperature=298.549 | | Etotal =-14463.949 grad(E)=27.543 E(BOND)=2066.779 E(ANGL)=1571.630 | | E(DIHE)=2863.222 E(IMPR)=394.014 E(VDW )=861.040 E(ELEC)=-22338.324 | | E(HARM)=0.000 E(CDIH)=18.075 E(NCS )=0.000 E(NOE )=99.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9678.061 E(kin)=5267.917 temperature=299.287 | | Etotal =-14945.978 grad(E)=26.884 E(BOND)=1973.245 E(ANGL)=1460.603 | | E(DIHE)=2875.579 E(IMPR)=300.655 E(VDW )=914.265 E(ELEC)=-22578.567 | | E(HARM)=0.000 E(CDIH)=8.310 E(NCS )=0.000 E(NOE )=99.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9506.296 E(kin)=5338.703 temperature=303.309 | | Etotal =-14844.999 grad(E)=26.946 E(BOND)=1929.970 E(ANGL)=1474.283 | | E(DIHE)=2859.152 E(IMPR)=314.025 E(VDW )=872.036 E(ELEC)=-22400.011 | | E(HARM)=0.000 E(CDIH)=11.627 E(NCS )=0.000 E(NOE )=93.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.680 E(kin)=45.543 temperature=2.587 | | Etotal =130.605 grad(E)=0.256 E(BOND)=48.182 E(ANGL)=37.496 | | E(DIHE)=9.303 E(IMPR)=17.602 E(VDW )=29.246 E(ELEC)=107.208 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9709.030 E(kin)=5342.170 temperature=303.506 | | Etotal =-15051.201 grad(E)=26.438 E(BOND)=1933.369 E(ANGL)=1434.541 | | E(DIHE)=2838.932 E(IMPR)=273.963 E(VDW )=971.659 E(ELEC)=-22608.493 | | E(HARM)=0.000 E(CDIH)=9.429 E(NCS )=0.000 E(NOE )=95.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9701.417 E(kin)=5285.003 temperature=300.258 | | Etotal =-14986.420 grad(E)=26.709 E(BOND)=1921.237 E(ANGL)=1452.928 | | E(DIHE)=2859.839 E(IMPR)=288.968 E(VDW )=913.580 E(ELEC)=-22532.239 | | E(HARM)=0.000 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=97.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.716 E(kin)=33.643 temperature=1.911 | | Etotal =41.983 grad(E)=0.175 E(BOND)=51.656 E(ANGL)=25.631 | | E(DIHE)=11.454 E(IMPR)=12.249 E(VDW )=42.377 E(ELEC)=71.852 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=3.696 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9603.857 E(kin)=5311.853 temperature=301.783 | | Etotal =-14915.710 grad(E)=26.828 E(BOND)=1925.603 E(ANGL)=1463.605 | | E(DIHE)=2859.495 E(IMPR)=301.497 E(VDW )=892.808 E(ELEC)=-22466.125 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=95.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.442 E(kin)=48.207 temperature=2.739 | | Etotal =120.042 grad(E)=0.249 E(BOND)=50.140 E(ANGL)=33.845 | | E(DIHE)=10.440 E(IMPR)=19.670 E(VDW )=41.917 E(ELEC)=112.690 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=3.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9835.535 E(kin)=5270.802 temperature=299.451 | | Etotal =-15106.337 grad(E)=26.422 E(BOND)=1902.591 E(ANGL)=1457.825 | | E(DIHE)=2858.508 E(IMPR)=288.438 E(VDW )=811.222 E(ELEC)=-22526.619 | | E(HARM)=0.000 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=92.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9777.429 E(kin)=5294.633 temperature=300.805 | | Etotal =-15072.062 grad(E)=26.555 E(BOND)=1903.577 E(ANGL)=1432.834 | | E(DIHE)=2863.461 E(IMPR)=283.001 E(VDW )=864.789 E(ELEC)=-22522.668 | | E(HARM)=0.000 E(CDIH)=11.214 E(NCS )=0.000 E(NOE )=91.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.172 E(kin)=27.155 temperature=1.543 | | Etotal =46.609 grad(E)=0.112 E(BOND)=44.888 E(ANGL)=25.321 | | E(DIHE)=7.245 E(IMPR)=9.296 E(VDW )=53.864 E(ELEC)=37.217 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=4.172 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9661.714 E(kin)=5306.113 temperature=301.457 | | Etotal =-14967.827 grad(E)=26.737 E(BOND)=1918.261 E(ANGL)=1453.348 | | E(DIHE)=2860.817 E(IMPR)=295.331 E(VDW )=883.468 E(ELEC)=-22484.972 | | E(HARM)=0.000 E(CDIH)=11.612 E(NCS )=0.000 E(NOE )=94.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.488 E(kin)=43.139 temperature=2.451 | | Etotal =125.552 grad(E)=0.249 E(BOND)=49.552 E(ANGL)=34.464 | | E(DIHE)=9.678 E(IMPR)=19.046 E(VDW )=48.093 E(ELEC)=98.175 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9753.688 E(kin)=5286.770 temperature=300.358 | | Etotal =-15040.458 grad(E)=26.712 E(BOND)=1907.615 E(ANGL)=1500.643 | | E(DIHE)=2888.204 E(IMPR)=273.963 E(VDW )=848.564 E(ELEC)=-22556.214 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=86.103 | | 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)=-9748.792 E(kin)=5271.096 temperature=299.468 | | Etotal =-15019.888 grad(E)=26.605 E(BOND)=1909.334 E(ANGL)=1452.149 | | E(DIHE)=2884.945 E(IMPR)=300.970 E(VDW )=850.995 E(ELEC)=-22523.497 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=95.115 | | 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)=39.186 E(kin)=44.844 temperature=2.548 | | Etotal =46.059 grad(E)=0.129 E(BOND)=46.071 E(ANGL)=24.196 | | E(DIHE)=11.636 E(IMPR)=10.278 E(VDW )=19.728 E(ELEC)=45.512 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=7.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9683.483 E(kin)=5297.359 temperature=300.960 | | Etotal =-14980.842 grad(E)=26.704 E(BOND)=1916.029 E(ANGL)=1453.048 | | E(DIHE)=2866.849 E(IMPR)=296.741 E(VDW )=875.350 E(ELEC)=-22494.604 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=94.509 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.611 E(kin)=46.134 temperature=2.621 | | Etotal =113.407 grad(E)=0.232 E(BOND)=48.858 E(ANGL)=32.210 | | E(DIHE)=14.603 E(IMPR)=17.448 E(VDW )=45.053 E(ELEC)=89.581 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : -0.01677 0.01480 0.03030 ang. mom. [amu A/ps] : 151954.54690 20874.54793 97268.82216 kin. ener. [Kcal/mol] : 0.50046 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10067.440 E(kin)=4870.331 temperature=276.699 | | Etotal =-14937.771 grad(E)=26.895 E(BOND)=1878.504 E(ANGL)=1547.013 | | E(DIHE)=2888.204 E(IMPR)=359.391 E(VDW )=848.564 E(ELEC)=-22556.214 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=86.103 | | 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 760708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10699.183 E(kin)=4867.818 temperature=276.556 | | Etotal =-15567.000 grad(E)=25.459 E(BOND)=1779.979 E(ANGL)=1355.258 | | E(DIHE)=2855.572 E(IMPR)=269.781 E(VDW )=816.388 E(ELEC)=-22749.480 | | E(HARM)=0.000 E(CDIH)=12.303 E(NCS )=0.000 E(NOE )=93.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10465.781 E(kin)=4916.576 temperature=279.326 | | Etotal =-15382.357 grad(E)=25.843 E(BOND)=1804.901 E(ANGL)=1375.071 | | E(DIHE)=2880.688 E(IMPR)=281.313 E(VDW )=775.012 E(ELEC)=-22610.484 | | E(HARM)=0.000 E(CDIH)=10.742 E(NCS )=0.000 E(NOE )=100.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.212 E(kin)=54.261 temperature=3.083 | | Etotal =134.187 grad(E)=0.226 E(BOND)=35.753 E(ANGL)=42.278 | | E(DIHE)=8.344 E(IMPR)=18.620 E(VDW )=30.281 E(ELEC)=53.231 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=7.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10803.179 E(kin)=4847.577 temperature=275.406 | | Etotal =-15650.756 grad(E)=25.419 E(BOND)=1821.485 E(ANGL)=1298.741 | | E(DIHE)=2858.706 E(IMPR)=253.859 E(VDW )=988.188 E(ELEC)=-22988.913 | | E(HARM)=0.000 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=109.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10739.445 E(kin)=4853.046 temperature=275.717 | | Etotal =-15592.491 grad(E)=25.495 E(BOND)=1776.752 E(ANGL)=1325.349 | | E(DIHE)=2865.918 E(IMPR)=260.952 E(VDW )=908.105 E(ELEC)=-22836.757 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=95.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.920 E(kin)=24.058 temperature=1.367 | | Etotal =43.914 grad(E)=0.130 E(BOND)=27.752 E(ANGL)=14.507 | | E(DIHE)=7.120 E(IMPR)=9.759 E(VDW )=49.160 E(ELEC)=88.360 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10602.613 E(kin)=4884.811 temperature=277.522 | | Etotal =-15487.424 grad(E)=25.669 E(BOND)=1790.827 E(ANGL)=1350.210 | | E(DIHE)=2873.303 E(IMPR)=271.132 E(VDW )=841.558 E(ELEC)=-22723.621 | | E(HARM)=0.000 E(CDIH)=11.251 E(NCS )=0.000 E(NOE )=97.915 | | 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 100 steps ----------------------- | E(kin)+E(total)=183.805 E(kin)=52.636 temperature=2.990 | | Etotal =144.936 grad(E)=0.254 E(BOND)=34.962 E(ANGL)=40.212 | | E(DIHE)=10.710 E(IMPR)=18.017 E(VDW )=78.072 E(ELEC)=134.612 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=7.079 | | 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 762488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10866.669 E(kin)=4891.092 temperature=277.879 | | Etotal =-15757.761 grad(E)=25.141 E(BOND)=1786.632 E(ANGL)=1323.712 | | E(DIHE)=2864.033 E(IMPR)=253.592 E(VDW )=1059.616 E(ELEC)=-23152.444 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=101.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10831.012 E(kin)=4848.869 temperature=275.480 | | Etotal =-15679.880 grad(E)=25.412 E(BOND)=1778.616 E(ANGL)=1320.704 | | E(DIHE)=2853.405 E(IMPR)=264.168 E(VDW )=1012.587 E(ELEC)=-23021.678 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=100.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.353 E(kin)=27.217 temperature=1.546 | | Etotal =35.388 grad(E)=0.227 E(BOND)=26.422 E(ANGL)=15.385 | | E(DIHE)=4.270 E(IMPR)=7.177 E(VDW )=27.408 E(ELEC)=66.148 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=8.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10678.746 E(kin)=4872.830 temperature=276.841 | | Etotal =-15551.576 grad(E)=25.583 E(BOND)=1786.757 E(ANGL)=1340.375 | | E(DIHE)=2866.670 E(IMPR)=268.811 E(VDW )=898.568 E(ELEC)=-22822.973 | | E(HARM)=0.000 E(CDIH)=11.333 E(NCS )=0.000 E(NOE )=98.883 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.077 E(kin)=48.796 temperature=2.772 | | Etotal =150.508 grad(E)=0.274 E(BOND)=32.874 E(ANGL)=36.747 | | E(DIHE)=13.058 E(IMPR)=15.632 E(VDW )=103.991 E(ELEC)=182.430 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=7.637 | | 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 765536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10875.229 E(kin)=4816.863 temperature=273.661 | | Etotal =-15692.092 grad(E)=25.524 E(BOND)=1806.621 E(ANGL)=1301.932 | | E(DIHE)=2874.537 E(IMPR)=265.558 E(VDW )=1066.668 E(ELEC)=-23119.524 | | E(HARM)=0.000 E(CDIH)=11.569 E(NCS )=0.000 E(NOE )=100.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10876.049 E(kin)=4840.022 temperature=274.977 | | Etotal =-15716.071 grad(E)=25.362 E(BOND)=1774.253 E(ANGL)=1312.693 | | E(DIHE)=2868.466 E(IMPR)=259.453 E(VDW )=1044.599 E(ELEC)=-23083.607 | | E(HARM)=0.000 E(CDIH)=9.231 E(NCS )=0.000 E(NOE )=98.840 | | 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)=9.831 E(kin)=31.660 temperature=1.799 | | Etotal =32.859 grad(E)=0.264 E(BOND)=30.997 E(ANGL)=24.206 | | E(DIHE)=6.407 E(IMPR)=11.666 E(VDW )=21.501 E(ELEC)=39.408 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=4.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10728.072 E(kin)=4864.628 temperature=276.375 | | Etotal =-15592.700 grad(E)=25.528 E(BOND)=1783.631 E(ANGL)=1333.454 | | E(DIHE)=2867.119 E(IMPR)=266.471 E(VDW )=935.076 E(ELEC)=-22888.131 | | E(HARM)=0.000 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=98.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.696 E(kin)=47.309 temperature=2.688 | | Etotal =149.442 grad(E)=0.288 E(BOND)=32.864 E(ANGL)=36.096 | | E(DIHE)=11.780 E(IMPR)=15.288 E(VDW )=110.565 E(ELEC)=195.155 | | E(HARM)=0.000 E(CDIH)=3.450 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.02881 -0.01021 -0.03052 ang. mom. [amu A/ps] : 51224.79803-143521.74483 -62520.89133 kin. ener. [Kcal/mol] : 0.65827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11209.782 E(kin)=4382.557 temperature=248.987 | | Etotal =-15592.338 grad(E)=25.858 E(BOND)=1778.828 E(ANGL)=1342.552 | | E(DIHE)=2874.537 E(IMPR)=352.483 E(VDW )=1066.668 E(ELEC)=-23119.524 | | E(HARM)=0.000 E(CDIH)=11.569 E(NCS )=0.000 E(NOE )=100.547 | | 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 767865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11753.214 E(kin)=4426.867 temperature=251.504 | | Etotal =-16180.080 grad(E)=24.794 E(BOND)=1714.212 E(ANGL)=1221.889 | | E(DIHE)=2847.737 E(IMPR)=287.391 E(VDW )=1052.714 E(ELEC)=-23414.891 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=104.805 | | 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)=-11535.745 E(kin)=4467.680 temperature=253.823 | | Etotal =-16003.425 grad(E)=24.922 E(BOND)=1718.281 E(ANGL)=1263.488 | | E(DIHE)=2869.151 E(IMPR)=266.491 E(VDW )=1011.184 E(ELEC)=-23237.297 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=95.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.711 E(kin)=37.698 temperature=2.142 | | Etotal =147.578 grad(E)=0.288 E(BOND)=32.845 E(ANGL)=31.459 | | E(DIHE)=7.173 E(IMPR)=23.938 E(VDW )=39.432 E(ELEC)=91.537 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=4.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11866.702 E(kin)=4397.092 temperature=249.813 | | Etotal =-16263.794 grad(E)=24.551 E(BOND)=1712.642 E(ANGL)=1214.102 | | E(DIHE)=2873.988 E(IMPR)=228.906 E(VDW )=1066.625 E(ELEC)=-23469.018 | | E(HARM)=0.000 E(CDIH)=6.663 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11837.577 E(kin)=4413.292 temperature=250.733 | | Etotal =-16250.869 grad(E)=24.523 E(BOND)=1695.059 E(ANGL)=1216.495 | | E(DIHE)=2866.430 E(IMPR)=251.789 E(VDW )=1026.996 E(ELEC)=-23411.587 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=94.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.420 E(kin)=29.500 temperature=1.676 | | Etotal =39.358 grad(E)=0.213 E(BOND)=22.461 E(ANGL)=17.310 | | E(DIHE)=6.651 E(IMPR)=11.563 E(VDW )=15.786 E(ELEC)=27.267 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=7.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11686.661 E(kin)=4440.486 temperature=252.278 | | Etotal =-16127.147 grad(E)=24.723 E(BOND)=1706.670 E(ANGL)=1239.992 | | E(DIHE)=2867.791 E(IMPR)=259.140 E(VDW )=1019.090 E(ELEC)=-23324.442 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=94.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.184 E(kin)=43.419 temperature=2.467 | | Etotal =164.230 grad(E)=0.323 E(BOND)=30.438 E(ANGL)=34.594 | | E(DIHE)=7.050 E(IMPR)=20.184 E(VDW )=31.057 E(ELEC)=110.252 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=6.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11902.839 E(kin)=4395.656 temperature=249.731 | | Etotal =-16298.495 grad(E)=24.438 E(BOND)=1686.024 E(ANGL)=1221.787 | | E(DIHE)=2875.902 E(IMPR)=256.734 E(VDW )=1138.338 E(ELEC)=-23591.294 | | E(HARM)=0.000 E(CDIH)=10.301 E(NCS )=0.000 E(NOE )=103.713 | | 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)=-11871.502 E(kin)=4404.882 temperature=250.255 | | Etotal =-16276.385 grad(E)=24.486 E(BOND)=1688.024 E(ANGL)=1205.075 | | E(DIHE)=2882.568 E(IMPR)=257.579 E(VDW )=1119.543 E(ELEC)=-23537.076 | | E(HARM)=0.000 E(CDIH)=10.107 E(NCS )=0.000 E(NOE )=97.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.717 E(kin)=25.198 temperature=1.432 | | Etotal =27.633 grad(E)=0.139 E(BOND)=19.786 E(ANGL)=16.702 | | E(DIHE)=9.839 E(IMPR)=8.706 E(VDW )=37.649 E(ELEC)=47.493 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11748.275 E(kin)=4428.618 temperature=251.604 | | Etotal =-16176.893 grad(E)=24.644 E(BOND)=1700.454 E(ANGL)=1228.353 | | E(DIHE)=2872.716 E(IMPR)=258.620 E(VDW )=1052.574 E(ELEC)=-23395.320 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=95.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.022 E(kin)=41.835 temperature=2.377 | | Etotal =152.265 grad(E)=0.297 E(BOND)=28.730 E(ANGL)=34.084 | | E(DIHE)=10.674 E(IMPR)=17.246 E(VDW )=57.948 E(ELEC)=137.488 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=6.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11969.401 E(kin)=4395.246 temperature=249.708 | | Etotal =-16364.647 grad(E)=24.513 E(BOND)=1736.755 E(ANGL)=1187.216 | | E(DIHE)=2871.186 E(IMPR)=247.038 E(VDW )=1074.348 E(ELEC)=-23585.886 | | E(HARM)=0.000 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=96.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11908.870 E(kin)=4408.805 temperature=250.478 | | Etotal =-16317.675 grad(E)=24.474 E(BOND)=1691.080 E(ANGL)=1212.987 | | E(DIHE)=2875.988 E(IMPR)=256.235 E(VDW )=1073.341 E(ELEC)=-23533.008 | | E(HARM)=0.000 E(CDIH)=9.001 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 50 steps ----------------------- | E(kin)+E(total)=28.211 E(kin)=28.240 temperature=1.604 | | Etotal =43.377 grad(E)=0.126 E(BOND)=30.609 E(ANGL)=15.160 | | E(DIHE)=4.978 E(IMPR)=8.402 E(VDW )=20.696 E(ELEC)=28.238 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=8.689 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11788.423 E(kin)=4423.665 temperature=251.323 | | Etotal =-16212.089 grad(E)=24.601 E(BOND)=1698.111 E(ANGL)=1224.511 | | E(DIHE)=2873.534 E(IMPR)=258.024 E(VDW )=1057.766 E(ELEC)=-23429.742 | | E(HARM)=0.000 E(CDIH)=9.641 E(NCS )=0.000 E(NOE )=96.066 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.080 E(kin)=39.820 temperature=2.262 | | Etotal =146.885 grad(E)=0.275 E(BOND)=29.492 E(ANGL)=31.193 | | E(DIHE)=9.677 E(IMPR)=15.549 E(VDW )=52.023 E(ELEC)=133.907 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=7.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : -0.00783 -0.01071 -0.03063 ang. mom. [amu A/ps] :-170284.51983 -44608.70125 -41105.96472 kin. ener. [Kcal/mol] : 0.39317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12387.063 E(kin)=3886.217 temperature=220.788 | | Etotal =-16273.279 grad(E)=25.078 E(BOND)=1711.754 E(ANGL)=1223.945 | | E(DIHE)=2871.186 E(IMPR)=326.678 E(VDW )=1074.348 E(ELEC)=-23585.886 | | E(HARM)=0.000 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=96.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12775.896 E(kin)=3990.599 temperature=226.719 | | Etotal =-16766.496 grad(E)=23.620 E(BOND)=1630.234 E(ANGL)=1134.582 | | E(DIHE)=2861.953 E(IMPR)=252.001 E(VDW )=1096.344 E(ELEC)=-23844.586 | | E(HARM)=0.000 E(CDIH)=10.925 E(NCS )=0.000 E(NOE )=92.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12614.910 E(kin)=4009.153 temperature=227.773 | | Etotal =-16624.063 grad(E)=23.946 E(BOND)=1625.792 E(ANGL)=1149.309 | | E(DIHE)=2867.445 E(IMPR)=265.590 E(VDW )=1067.649 E(ELEC)=-23705.955 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=96.281 | | 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)=126.186 E(kin)=35.479 temperature=2.016 | | Etotal =115.575 grad(E)=0.325 E(BOND)=29.666 E(ANGL)=19.398 | | E(DIHE)=7.228 E(IMPR)=15.531 E(VDW )=17.055 E(ELEC)=69.732 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=4.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12958.037 E(kin)=3972.872 temperature=225.712 | | Etotal =-16930.909 grad(E)=23.130 E(BOND)=1611.908 E(ANGL)=1092.242 | | E(DIHE)=2868.084 E(IMPR)=242.091 E(VDW )=1093.412 E(ELEC)=-23936.645 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=90.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12868.373 E(kin)=3981.632 temperature=226.209 | | Etotal =-16850.005 grad(E)=23.570 E(BOND)=1597.204 E(ANGL)=1106.488 | | E(DIHE)=2869.064 E(IMPR)=244.424 E(VDW )=1100.566 E(ELEC)=-23874.735 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=97.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.907 E(kin)=24.120 temperature=1.370 | | Etotal =55.376 grad(E)=0.219 E(BOND)=30.378 E(ANGL)=19.281 | | E(DIHE)=4.494 E(IMPR)=9.209 E(VDW )=28.132 E(ELEC)=29.547 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=4.586 | | 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)=-12741.642 E(kin)=3995.392 temperature=226.991 | | Etotal =-16737.034 grad(E)=23.758 E(BOND)=1611.498 E(ANGL)=1127.898 | | E(DIHE)=2868.255 E(IMPR)=255.007 E(VDW )=1084.107 E(ELEC)=-23790.345 | | E(HARM)=0.000 E(CDIH)=9.859 E(NCS )=0.000 E(NOE )=96.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.116 E(kin)=33.311 temperature=1.892 | | Etotal =144.826 grad(E)=0.335 E(BOND)=33.253 E(ANGL)=28.852 | | E(DIHE)=6.072 E(IMPR)=16.584 E(VDW )=28.496 E(ELEC)=99.947 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=4.727 | | 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 773788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12988.570 E(kin)=3960.915 temperature=225.032 | | Etotal =-16949.486 grad(E)=23.187 E(BOND)=1572.557 E(ANGL)=1108.547 | | E(DIHE)=2874.106 E(IMPR)=257.978 E(VDW )=1144.777 E(ELEC)=-24017.721 | | E(HARM)=0.000 E(CDIH)=10.552 E(NCS )=0.000 E(NOE )=99.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12991.569 E(kin)=3963.474 temperature=225.178 | | Etotal =-16955.044 grad(E)=23.383 E(BOND)=1579.164 E(ANGL)=1097.679 | | E(DIHE)=2868.629 E(IMPR)=245.993 E(VDW )=1095.428 E(ELEC)=-23944.930 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=93.284 | | 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)=30.944 E(kin)=28.246 temperature=1.605 | | Etotal =38.743 grad(E)=0.210 E(BOND)=24.517 E(ANGL)=23.750 | | E(DIHE)=4.475 E(IMPR)=10.091 E(VDW )=29.755 E(ELEC)=40.440 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=5.118 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12824.951 E(kin)=3984.753 temperature=226.387 | | Etotal =-16809.704 grad(E)=23.633 E(BOND)=1600.720 E(ANGL)=1117.825 | | E(DIHE)=2868.379 E(IMPR)=252.002 E(VDW )=1087.881 E(ELEC)=-23841.874 | | E(HARM)=0.000 E(CDIH)=9.809 E(NCS )=0.000 E(NOE )=95.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.292 E(kin)=35.101 temperature=1.994 | | Etotal =158.257 grad(E)=0.347 E(BOND)=34.203 E(ANGL)=30.756 | | E(DIHE)=5.594 E(IMPR)=15.341 E(VDW )=29.410 E(ELEC)=111.871 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=5.119 | | 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 776018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13016.245 E(kin)=3986.488 temperature=226.485 | | Etotal =-17002.734 grad(E)=23.427 E(BOND)=1607.561 E(ANGL)=1108.593 | | E(DIHE)=2872.963 E(IMPR)=243.123 E(VDW )=1152.618 E(ELEC)=-24092.270 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=98.202 | | 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)=-13009.205 E(kin)=3965.702 temperature=225.304 | | Etotal =-16974.907 grad(E)=23.331 E(BOND)=1580.568 E(ANGL)=1105.155 | | E(DIHE)=2882.714 E(IMPR)=242.124 E(VDW )=1144.190 E(ELEC)=-24032.792 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=94.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.727 E(kin)=25.046 temperature=1.423 | | Etotal =25.748 grad(E)=0.208 E(BOND)=20.937 E(ANGL)=16.547 | | E(DIHE)=4.746 E(IMPR)=7.516 E(VDW )=12.511 E(ELEC)=25.627 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=3.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12871.014 E(kin)=3979.990 temperature=226.116 | | Etotal =-16851.005 grad(E)=23.558 E(BOND)=1595.682 E(ANGL)=1114.657 | | E(DIHE)=2871.963 E(IMPR)=249.533 E(VDW )=1101.958 E(ELEC)=-23889.603 | | E(HARM)=0.000 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=95.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.381 E(kin)=33.896 temperature=1.926 | | Etotal =155.135 grad(E)=0.344 E(BOND)=32.606 E(ANGL)=28.425 | | E(DIHE)=8.223 E(IMPR)=14.454 E(VDW )=35.810 E(ELEC)=128.003 | | E(HARM)=0.000 E(CDIH)=2.233 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.01786 0.03754 0.01795 ang. mom. [amu A/ps] : -87792.14604 -83468.67725 -4112.66284 kin. ener. [Kcal/mol] : 0.72353 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13425.937 E(kin)=3543.998 temperature=201.346 | | Etotal =-16969.935 grad(E)=23.559 E(BOND)=1584.217 E(ANGL)=1144.041 | | E(DIHE)=2872.963 E(IMPR)=263.817 E(VDW )=1152.618 E(ELEC)=-24092.270 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=98.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13877.921 E(kin)=3558.759 temperature=202.184 | | Etotal =-17436.680 grad(E)=22.511 E(BOND)=1527.200 E(ANGL)=1029.874 | | E(DIHE)=2868.621 E(IMPR)=213.876 E(VDW )=1227.493 E(ELEC)=-24410.023 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=98.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13706.002 E(kin)=3575.756 temperature=203.150 | | Etotal =-17281.758 grad(E)=22.905 E(BOND)=1532.705 E(ANGL)=1052.141 | | E(DIHE)=2876.930 E(IMPR)=221.435 E(VDW )=1177.374 E(ELEC)=-24246.326 | | E(HARM)=0.000 E(CDIH)=7.882 E(NCS )=0.000 E(NOE )=96.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.457 E(kin)=36.909 temperature=2.097 | | Etotal =124.335 grad(E)=0.311 E(BOND)=29.130 E(ANGL)=27.506 | | E(DIHE)=4.484 E(IMPR)=12.295 E(VDW )=33.632 E(ELEC)=104.629 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=3.020 | | 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 778392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14059.112 E(kin)=3532.477 temperature=200.691 | | Etotal =-17591.590 grad(E)=22.156 E(BOND)=1523.237 E(ANGL)=1017.987 | | E(DIHE)=2844.790 E(IMPR)=207.290 E(VDW )=1219.970 E(ELEC)=-24499.915 | | E(HARM)=0.000 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=84.851 | | 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)=-13982.513 E(kin)=3541.772 temperature=201.219 | | Etotal =-17524.285 grad(E)=22.435 E(BOND)=1516.694 E(ANGL)=1008.452 | | E(DIHE)=2859.234 E(IMPR)=212.401 E(VDW )=1227.741 E(ELEC)=-24452.608 | | E(HARM)=0.000 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=95.393 | | 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)=63.772 E(kin)=21.325 temperature=1.212 | | Etotal =62.108 grad(E)=0.189 E(BOND)=27.900 E(ANGL)=17.363 | | E(DIHE)=8.242 E(IMPR)=6.628 E(VDW )=6.225 E(ELEC)=42.082 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=6.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13844.258 E(kin)=3558.764 temperature=202.185 | | Etotal =-17403.022 grad(E)=22.670 E(BOND)=1524.699 E(ANGL)=1030.296 | | E(DIHE)=2868.082 E(IMPR)=216.918 E(VDW )=1202.557 E(ELEC)=-24349.467 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=95.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.308 E(kin)=34.601 temperature=1.966 | | Etotal =156.087 grad(E)=0.349 E(BOND)=29.624 E(ANGL)=31.721 | | E(DIHE)=11.059 E(IMPR)=10.861 E(VDW )=34.916 E(ELEC)=130.373 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=5.177 | | 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 779156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14083.040 E(kin)=3513.763 temperature=199.628 | | Etotal =-17596.803 grad(E)=22.153 E(BOND)=1525.511 E(ANGL)=1013.460 | | E(DIHE)=2849.152 E(IMPR)=205.978 E(VDW )=1182.423 E(ELEC)=-24468.138 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=86.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14062.904 E(kin)=3522.903 temperature=200.147 | | Etotal =-17585.808 grad(E)=22.283 E(BOND)=1496.213 E(ANGL)=1014.268 | | E(DIHE)=2848.478 E(IMPR)=214.896 E(VDW )=1216.639 E(ELEC)=-24479.577 | | E(HARM)=0.000 E(CDIH)=8.887 E(NCS )=0.000 E(NOE )=94.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.708 E(kin)=14.762 temperature=0.839 | | Etotal =17.523 grad(E)=0.106 E(BOND)=25.033 E(ANGL)=14.644 | | E(DIHE)=4.779 E(IMPR)=7.624 E(VDW )=14.239 E(ELEC)=28.211 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=6.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13917.140 E(kin)=3546.810 temperature=201.506 | | Etotal =-17463.950 grad(E)=22.541 E(BOND)=1515.204 E(ANGL)=1024.954 | | E(DIHE)=2861.548 E(IMPR)=216.244 E(VDW )=1207.251 E(ELEC)=-24392.837 | | E(HARM)=0.000 E(CDIH)=8.392 E(NCS )=0.000 E(NOE )=95.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.802 E(kin)=34.008 temperature=1.932 | | Etotal =154.172 grad(E)=0.344 E(BOND)=31.213 E(ANGL)=28.274 | | E(DIHE)=13.212 E(IMPR)=9.946 E(VDW )=30.404 E(ELEC)=123.930 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14077.563 E(kin)=3547.553 temperature=201.548 | | Etotal =-17625.116 grad(E)=22.229 E(BOND)=1496.546 E(ANGL)=995.679 | | E(DIHE)=2855.891 E(IMPR)=215.022 E(VDW )=1266.149 E(ELEC)=-24568.256 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=106.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14064.244 E(kin)=3520.624 temperature=200.018 | | Etotal =-17584.869 grad(E)=22.280 E(BOND)=1493.342 E(ANGL)=1011.616 | | E(DIHE)=2852.672 E(IMPR)=211.013 E(VDW )=1231.794 E(ELEC)=-24488.927 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=95.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.122 E(kin)=20.040 temperature=1.139 | | Etotal =22.844 grad(E)=0.095 E(BOND)=22.651 E(ANGL)=14.135 | | E(DIHE)=3.290 E(IMPR)=7.652 E(VDW )=27.468 E(ELEC)=40.215 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=3.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13953.916 E(kin)=3540.264 temperature=201.134 | | Etotal =-17494.180 grad(E)=22.476 E(BOND)=1509.738 E(ANGL)=1021.619 | | E(DIHE)=2859.329 E(IMPR)=214.936 E(VDW )=1213.387 E(ELEC)=-24416.860 | | E(HARM)=0.000 E(CDIH)=8.234 E(NCS )=0.000 E(NOE )=95.436 | | 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 200 steps ----------------------- | E(kin)+E(total)=166.786 E(kin)=33.112 temperature=1.881 | | Etotal =143.871 grad(E)=0.322 E(BOND)=30.799 E(ANGL)=26.131 | | E(DIHE)=12.182 E(IMPR)=9.693 E(VDW )=31.542 E(ELEC)=116.852 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=5.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.01940 -0.00598 0.01723 ang. mom. [amu A/ps] : 124864.66137 -19912.00158 88430.83520 kin. ener. [Kcal/mol] : 0.25018 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14526.180 E(kin)=3075.894 temperature=174.751 | | Etotal =-17602.075 grad(E)=22.303 E(BOND)=1476.385 E(ANGL)=1029.546 | | E(DIHE)=2855.891 E(IMPR)=224.360 E(VDW )=1266.149 E(ELEC)=-24568.256 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=106.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14983.560 E(kin)=3087.808 temperature=175.428 | | Etotal =-18071.367 grad(E)=21.026 E(BOND)=1452.395 E(ANGL)=917.421 | | E(DIHE)=2861.546 E(IMPR)=191.044 E(VDW )=1271.836 E(ELEC)=-24861.636 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=88.397 | | 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)=-14798.736 E(kin)=3135.838 temperature=178.157 | | Etotal =-17934.574 grad(E)=21.385 E(BOND)=1426.506 E(ANGL)=943.729 | | E(DIHE)=2856.256 E(IMPR)=203.614 E(VDW )=1230.953 E(ELEC)=-24698.634 | | E(HARM)=0.000 E(CDIH)=8.051 E(NCS )=0.000 E(NOE )=94.950 | | 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)=138.491 E(kin)=29.684 temperature=1.686 | | Etotal =120.074 grad(E)=0.325 E(BOND)=31.605 E(ANGL)=24.186 | | E(DIHE)=7.500 E(IMPR)=10.484 E(VDW )=18.901 E(ELEC)=79.222 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=4.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15067.215 E(kin)=3080.863 temperature=175.034 | | Etotal =-18148.078 grad(E)=21.018 E(BOND)=1428.602 E(ANGL)=925.699 | | E(DIHE)=2844.377 E(IMPR)=205.881 E(VDW )=1321.365 E(ELEC)=-24972.924 | | E(HARM)=0.000 E(CDIH)=6.801 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15030.979 E(kin)=3090.604 temperature=175.587 | | Etotal =-18121.583 grad(E)=20.992 E(BOND)=1408.980 E(ANGL)=908.862 | | E(DIHE)=2854.040 E(IMPR)=198.924 E(VDW )=1324.771 E(ELEC)=-24921.410 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=96.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.960 E(kin)=18.574 temperature=1.055 | | Etotal =29.026 grad(E)=0.131 E(BOND)=27.642 E(ANGL)=12.795 | | E(DIHE)=6.205 E(IMPR)=5.942 E(VDW )=21.331 E(ELEC)=42.767 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=5.155 | | 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)=-14914.858 E(kin)=3113.221 temperature=176.872 | | Etotal =-18028.079 grad(E)=21.189 E(BOND)=1417.743 E(ANGL)=926.296 | | E(DIHE)=2855.148 E(IMPR)=201.269 E(VDW )=1277.862 E(ELEC)=-24810.022 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=95.536 | | 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)=153.007 E(kin)=33.535 temperature=1.905 | | Etotal =127.958 grad(E)=0.316 E(BOND)=30.956 E(ANGL)=26.044 | | E(DIHE)=6.972 E(IMPR)=8.838 E(VDW )=51.055 E(ELEC)=128.296 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=4.660 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15112.348 E(kin)=3111.683 temperature=176.785 | | Etotal =-18224.031 grad(E)=20.542 E(BOND)=1399.261 E(ANGL)=890.640 | | E(DIHE)=2853.230 E(IMPR)=205.628 E(VDW )=1396.915 E(ELEC)=-25073.385 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=96.042 | | 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)=-15092.126 E(kin)=3085.791 temperature=175.314 | | Etotal =-18177.917 grad(E)=20.931 E(BOND)=1404.024 E(ANGL)=902.007 | | E(DIHE)=2849.551 E(IMPR)=194.055 E(VDW )=1355.900 E(ELEC)=-24984.467 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=93.513 | | 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)=20.103 E(kin)=20.474 temperature=1.163 | | Etotal =27.403 grad(E)=0.184 E(BOND)=26.743 E(ANGL)=14.695 | | E(DIHE)=3.567 E(IMPR)=6.787 E(VDW )=29.953 E(ELEC)=56.037 | | E(HARM)=0.000 E(CDIH)=1.784 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14973.947 E(kin)=3104.078 temperature=176.353 | | Etotal =-18078.025 grad(E)=21.103 E(BOND)=1413.170 E(ANGL)=918.199 | | E(DIHE)=2853.282 E(IMPR)=198.864 E(VDW )=1303.875 E(ELEC)=-24868.170 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=94.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.749 E(kin)=32.506 temperature=1.847 | | Etotal =127.102 grad(E)=0.304 E(BOND)=30.316 E(ANGL)=25.598 | | E(DIHE)=6.604 E(IMPR)=8.888 E(VDW )=58.225 E(ELEC)=137.049 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=4.121 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15108.221 E(kin)=3088.058 temperature=175.442 | | Etotal =-18196.278 grad(E)=20.845 E(BOND)=1425.094 E(ANGL)=911.136 | | E(DIHE)=2861.008 E(IMPR)=196.440 E(VDW )=1426.926 E(ELEC)=-25130.207 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=107.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15125.385 E(kin)=3079.518 temperature=174.957 | | Etotal =-18204.903 grad(E)=20.901 E(BOND)=1402.253 E(ANGL)=907.853 | | E(DIHE)=2858.765 E(IMPR)=192.134 E(VDW )=1431.403 E(ELEC)=-25104.560 | | E(HARM)=0.000 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=100.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.722 E(kin)=21.325 temperature=1.212 | | Etotal =23.040 grad(E)=0.243 E(BOND)=18.790 E(ANGL)=16.220 | | E(DIHE)=8.658 E(IMPR)=9.170 E(VDW )=18.776 E(ELEC)=29.240 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=4.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15011.807 E(kin)=3097.938 temperature=176.004 | | Etotal =-18109.745 grad(E)=21.052 E(BOND)=1410.441 E(ANGL)=915.613 | | E(DIHE)=2854.653 E(IMPR)=197.182 E(VDW )=1335.757 E(ELEC)=-24927.268 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=96.175 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.161 E(kin)=31.926 temperature=1.814 | | Etotal =123.561 grad(E)=0.303 E(BOND)=28.283 E(ANGL)=24.027 | | E(DIHE)=7.555 E(IMPR)=9.421 E(VDW )=75.367 E(ELEC)=157.410 | | E(HARM)=0.000 E(CDIH)=1.562 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.02789 -0.00483 -0.02457 ang. mom. [amu A/ps] : 387729.50619-110314.75469-136260.97385 kin. ener. [Kcal/mol] : 0.49565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15520.913 E(kin)=2646.325 temperature=150.346 | | Etotal =-18167.238 grad(E)=20.991 E(BOND)=1414.187 E(ANGL)=943.352 | | E(DIHE)=2861.008 E(IMPR)=204.171 E(VDW )=1426.926 E(ELEC)=-25130.207 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=107.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16034.657 E(kin)=2666.145 temperature=151.472 | | Etotal =-18700.802 grad(E)=19.443 E(BOND)=1334.507 E(ANGL)=824.242 | | E(DIHE)=2857.487 E(IMPR)=172.427 E(VDW )=1410.794 E(ELEC)=-25403.269 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=96.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15834.221 E(kin)=2703.042 temperature=153.568 | | Etotal =-18537.263 grad(E)=19.909 E(BOND)=1337.750 E(ANGL)=848.586 | | E(DIHE)=2863.353 E(IMPR)=185.850 E(VDW )=1386.708 E(ELEC)=-25260.741 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=94.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.546 E(kin)=32.875 temperature=1.868 | | Etotal =137.008 grad(E)=0.347 E(BOND)=32.284 E(ANGL)=32.614 | | E(DIHE)=5.119 E(IMPR)=8.346 E(VDW )=25.604 E(ELEC)=91.521 | | E(HARM)=0.000 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=3.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16124.631 E(kin)=2638.167 temperature=149.883 | | Etotal =-18762.798 grad(E)=19.612 E(BOND)=1334.639 E(ANGL)=822.103 | | E(DIHE)=2838.373 E(IMPR)=174.383 E(VDW )=1382.599 E(ELEC)=-25420.678 | | E(HARM)=0.000 E(CDIH)=9.464 E(NCS )=0.000 E(NOE )=96.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16080.268 E(kin)=2651.012 temperature=150.612 | | Etotal =-18731.279 grad(E)=19.472 E(BOND)=1311.420 E(ANGL)=814.917 | | E(DIHE)=2850.942 E(IMPR)=176.882 E(VDW )=1422.878 E(ELEC)=-25408.860 | | E(HARM)=0.000 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=93.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.810 E(kin)=16.893 temperature=0.960 | | Etotal =30.990 grad(E)=0.231 E(BOND)=28.203 E(ANGL)=15.776 | | E(DIHE)=4.359 E(IMPR)=5.735 E(VDW )=34.342 E(ELEC)=28.867 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=2.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15957.244 E(kin)=2677.027 temperature=152.090 | | Etotal =-18634.271 grad(E)=19.691 E(BOND)=1324.585 E(ANGL)=831.751 | | E(DIHE)=2857.147 E(IMPR)=181.366 E(VDW )=1404.793 E(ELEC)=-25334.800 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=94.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.839 E(kin)=36.876 temperature=2.095 | | Etotal =138.840 grad(E)=0.367 E(BOND)=33.047 E(ANGL)=30.654 | | E(DIHE)=7.818 E(IMPR)=8.449 E(VDW )=35.279 E(ELEC)=100.447 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=3.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16151.277 E(kin)=2663.273 temperature=151.309 | | Etotal =-18814.550 grad(E)=19.140 E(BOND)=1271.536 E(ANGL)=813.542 | | E(DIHE)=2859.190 E(IMPR)=182.577 E(VDW )=1433.868 E(ELEC)=-25476.516 | | E(HARM)=0.000 E(CDIH)=10.737 E(NCS )=0.000 E(NOE )=90.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16130.658 E(kin)=2643.457 temperature=150.183 | | Etotal =-18774.115 grad(E)=19.361 E(BOND)=1301.711 E(ANGL)=815.700 | | E(DIHE)=2851.597 E(IMPR)=185.762 E(VDW )=1443.830 E(ELEC)=-25471.816 | | E(HARM)=0.000 E(CDIH)=8.158 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 50 steps ----------------------- | E(kin)+E(total)=8.077 E(kin)=14.218 temperature=0.808 | | Etotal =17.846 grad(E)=0.161 E(BOND)=28.161 E(ANGL)=11.116 | | E(DIHE)=4.623 E(IMPR)=6.584 E(VDW )=18.697 E(ELEC)=35.718 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=4.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16015.049 E(kin)=2665.837 temperature=151.455 | | Etotal =-18680.886 grad(E)=19.581 E(BOND)=1316.960 E(ANGL)=826.401 | | E(DIHE)=2855.297 E(IMPR)=182.831 E(VDW )=1417.805 E(ELEC)=-25380.472 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=92.998 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.638 E(kin)=34.991 temperature=1.988 | | Etotal =131.541 grad(E)=0.350 E(BOND)=33.297 E(ANGL)=26.924 | | E(DIHE)=7.397 E(IMPR)=8.144 E(VDW )=35.845 E(ELEC)=106.412 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16118.855 E(kin)=2617.802 temperature=148.726 | | Etotal =-18736.658 grad(E)=19.525 E(BOND)=1299.904 E(ANGL)=838.674 | | E(DIHE)=2851.263 E(IMPR)=182.052 E(VDW )=1460.531 E(ELEC)=-25472.666 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=95.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16131.260 E(kin)=2635.867 temperature=149.752 | | Etotal =-18767.127 grad(E)=19.350 E(BOND)=1305.670 E(ANGL)=810.947 | | E(DIHE)=2857.885 E(IMPR)=183.124 E(VDW )=1438.435 E(ELEC)=-25465.047 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=94.287 | | 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)=17.109 E(kin)=17.485 temperature=0.993 | | Etotal =22.271 grad(E)=0.138 E(BOND)=24.870 E(ANGL)=14.104 | | E(DIHE)=5.277 E(IMPR)=4.735 E(VDW )=9.039 E(ELEC)=21.682 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=5.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16044.102 E(kin)=2658.345 temperature=151.029 | | Etotal =-18702.446 grad(E)=19.523 E(BOND)=1314.138 E(ANGL)=822.537 | | E(DIHE)=2855.944 E(IMPR)=182.904 E(VDW )=1422.963 E(ELEC)=-25401.616 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=93.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.373 E(kin)=34.105 temperature=1.938 | | Etotal =120.398 grad(E)=0.327 E(BOND)=31.782 E(ANGL)=25.262 | | E(DIHE)=7.018 E(IMPR)=7.441 E(VDW )=32.617 E(ELEC)=99.756 | | E(HARM)=0.000 E(CDIH)=1.595 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.03452 -0.01156 0.01299 ang. mom. [amu A/ps] : 25452.02198 117324.37309 -98081.87618 kin. ener. [Kcal/mol] : 0.52723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16506.732 E(kin)=2194.232 temperature=124.661 | | Etotal =-18700.964 grad(E)=19.719 E(BOND)=1299.904 E(ANGL)=868.710 | | E(DIHE)=2851.263 E(IMPR)=187.709 E(VDW )=1460.531 E(ELEC)=-25472.666 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=95.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17009.990 E(kin)=2217.597 temperature=125.989 | | Etotal =-19227.586 grad(E)=18.108 E(BOND)=1192.762 E(ANGL)=722.385 | | E(DIHE)=2848.368 E(IMPR)=168.425 E(VDW )=1522.907 E(ELEC)=-25787.232 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=97.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16826.946 E(kin)=2261.723 temperature=128.496 | | Etotal =-19088.669 grad(E)=18.426 E(BOND)=1237.077 E(ANGL)=749.601 | | E(DIHE)=2850.599 E(IMPR)=168.997 E(VDW )=1454.127 E(ELEC)=-25653.081 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=96.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.187 E(kin)=36.966 temperature=2.100 | | Etotal =133.479 grad(E)=0.366 E(BOND)=27.882 E(ANGL)=31.237 | | E(DIHE)=3.876 E(IMPR)=5.508 E(VDW )=29.517 E(ELEC)=109.470 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=4.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17120.709 E(kin)=2187.848 temperature=124.299 | | Etotal =-19308.557 grad(E)=17.747 E(BOND)=1222.594 E(ANGL)=702.181 | | E(DIHE)=2841.340 E(IMPR)=159.287 E(VDW )=1581.206 E(ELEC)=-25921.080 | | E(HARM)=0.000 E(CDIH)=7.453 E(NCS )=0.000 E(NOE )=98.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17076.137 E(kin)=2212.441 temperature=125.696 | | Etotal =-19288.578 grad(E)=17.984 E(BOND)=1215.255 E(ANGL)=716.382 | | E(DIHE)=2846.039 E(IMPR)=158.015 E(VDW )=1562.930 E(ELEC)=-25886.785 | | E(HARM)=0.000 E(CDIH)=7.079 E(NCS )=0.000 E(NOE )=92.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.033 E(kin)=13.814 temperature=0.785 | | Etotal =33.077 grad(E)=0.171 E(BOND)=22.851 E(ANGL)=13.953 | | E(DIHE)=4.628 E(IMPR)=7.837 E(VDW )=39.620 E(ELEC)=62.322 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=5.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16951.542 E(kin)=2237.082 temperature=127.096 | | Etotal =-19188.624 grad(E)=18.205 E(BOND)=1226.166 E(ANGL)=732.991 | | E(DIHE)=2848.319 E(IMPR)=163.506 E(VDW )=1508.528 E(ELEC)=-25769.933 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=94.440 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.199 E(kin)=37.227 temperature=2.115 | | Etotal =139.450 grad(E)=0.361 E(BOND)=27.728 E(ANGL)=29.344 | | E(DIHE)=4.839 E(IMPR)=8.719 E(VDW )=64.653 E(ELEC)=146.929 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17103.468 E(kin)=2199.668 temperature=124.970 | | Etotal =-19303.135 grad(E)=17.927 E(BOND)=1195.395 E(ANGL)=702.237 | | E(DIHE)=2845.878 E(IMPR)=156.060 E(VDW )=1566.318 E(ELEC)=-25864.537 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=92.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17097.149 E(kin)=2198.684 temperature=124.914 | | Etotal =-19295.834 grad(E)=17.960 E(BOND)=1215.264 E(ANGL)=715.748 | | E(DIHE)=2842.939 E(IMPR)=154.070 E(VDW )=1580.479 E(ELEC)=-25905.369 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=94.789 | | 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)=10.262 E(kin)=13.476 temperature=0.766 | | Etotal =14.881 grad(E)=0.128 E(BOND)=28.978 E(ANGL)=10.939 | | E(DIHE)=2.772 E(IMPR)=5.604 E(VDW )=33.310 E(ELEC)=39.187 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=2.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17000.077 E(kin)=2224.283 temperature=126.369 | | Etotal =-19224.360 grad(E)=18.123 E(BOND)=1222.532 E(ANGL)=727.244 | | E(DIHE)=2846.525 E(IMPR)=160.361 E(VDW )=1532.512 E(ELEC)=-25815.078 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=94.556 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.107 E(kin)=36.222 temperature=2.058 | | Etotal =124.869 grad(E)=0.325 E(BOND)=28.616 E(ANGL)=26.077 | | E(DIHE)=4.961 E(IMPR)=8.997 E(VDW )=65.628 E(ELEC)=137.769 | | E(HARM)=0.000 E(CDIH)=1.365 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 797975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17110.911 E(kin)=2205.500 temperature=125.301 | | Etotal =-19316.411 grad(E)=18.022 E(BOND)=1208.771 E(ANGL)=708.449 | | E(DIHE)=2849.194 E(IMPR)=156.411 E(VDW )=1539.476 E(ELEC)=-25892.733 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=107.186 | | 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)=-17108.646 E(kin)=2201.557 temperature=125.078 | | Etotal =-19310.203 grad(E)=17.924 E(BOND)=1214.746 E(ANGL)=712.307 | | E(DIHE)=2847.476 E(IMPR)=154.116 E(VDW )=1561.213 E(ELEC)=-25900.295 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=94.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.835 E(kin)=9.315 temperature=0.529 | | Etotal =9.853 grad(E)=0.102 E(BOND)=25.336 E(ANGL)=9.407 | | E(DIHE)=4.504 E(IMPR)=4.857 E(VDW )=12.640 E(ELEC)=25.681 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=4.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17027.219 E(kin)=2218.602 temperature=126.046 | | Etotal =-19245.821 grad(E)=18.073 E(BOND)=1220.585 E(ANGL)=723.509 | | E(DIHE)=2846.763 E(IMPR)=158.799 E(VDW )=1539.687 E(ELEC)=-25836.382 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=94.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.336 E(kin)=33.205 temperature=1.886 | | Etotal =114.456 grad(E)=0.299 E(BOND)=28.036 E(ANGL)=23.957 | | E(DIHE)=4.868 E(IMPR)=8.597 E(VDW )=58.520 E(ELEC)=125.545 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=4.545 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.04773 -0.01660 -0.01718 ang. mom. [amu A/ps] : -45734.79433 -19662.62044 -93257.91102 kin. ener. [Kcal/mol] : 1.00525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17563.702 E(kin)=1731.217 temperature=98.356 | | Etotal =-19294.919 grad(E)=18.138 E(BOND)=1208.771 E(ANGL)=729.940 | | E(DIHE)=2849.194 E(IMPR)=156.411 E(VDW )=1539.476 E(ELEC)=-25892.733 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=107.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18003.817 E(kin)=1777.625 temperature=100.993 | | Etotal =-19781.442 grad(E)=16.339 E(BOND)=1114.845 E(ANGL)=614.993 | | E(DIHE)=2843.130 E(IMPR)=129.174 E(VDW )=1641.104 E(ELEC)=-26219.980 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=91.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17834.546 E(kin)=1814.274 temperature=103.075 | | Etotal =-19648.820 grad(E)=16.724 E(BOND)=1146.755 E(ANGL)=635.920 | | E(DIHE)=2847.702 E(IMPR)=134.883 E(VDW )=1586.922 E(ELEC)=-26099.321 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=93.163 | | 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)=141.731 E(kin)=31.084 temperature=1.766 | | Etotal =122.180 grad(E)=0.398 E(BOND)=24.586 E(ANGL)=23.150 | | E(DIHE)=6.453 E(IMPR)=6.462 E(VDW )=36.190 E(ELEC)=104.845 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=4.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18073.467 E(kin)=1785.938 temperature=101.465 | | Etotal =-19859.404 grad(E)=15.908 E(BOND)=1136.104 E(ANGL)=594.193 | | E(DIHE)=2837.406 E(IMPR)=142.664 E(VDW )=1671.734 E(ELEC)=-26337.253 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=89.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18049.872 E(kin)=1768.234 temperature=100.459 | | Etotal =-19818.105 grad(E)=16.250 E(BOND)=1121.334 E(ANGL)=615.480 | | E(DIHE)=2839.992 E(IMPR)=133.634 E(VDW )=1683.401 E(ELEC)=-26313.151 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=94.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.849 E(kin)=15.046 temperature=0.855 | | Etotal =21.859 grad(E)=0.230 E(BOND)=16.114 E(ANGL)=12.847 | | E(DIHE)=3.455 E(IMPR)=4.980 E(VDW )=20.706 E(ELEC)=38.116 | | E(HARM)=0.000 E(CDIH)=1.151 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 100 steps ----------------------------- | E(kin)+E(total)=-17942.209 E(kin)=1791.254 temperature=101.767 | | Etotal =-19733.463 grad(E)=16.487 E(BOND)=1134.045 E(ANGL)=625.700 | | E(DIHE)=2843.847 E(IMPR)=134.259 E(VDW )=1635.161 E(ELEC)=-26206.236 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=94.054 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.757 E(kin)=33.559 temperature=1.907 | | Etotal =121.932 grad(E)=0.402 E(BOND)=24.365 E(ANGL)=21.329 | | E(DIHE)=6.454 E(IMPR)=5.802 E(VDW )=56.536 E(ELEC)=132.866 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=5.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18100.835 E(kin)=1759.628 temperature=99.970 | | Etotal =-19860.463 grad(E)=16.173 E(BOND)=1117.166 E(ANGL)=596.619 | | E(DIHE)=2836.141 E(IMPR)=137.564 E(VDW )=1662.325 E(ELEC)=-26309.594 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=93.729 | | 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)=-18094.358 E(kin)=1763.389 temperature=100.184 | | Etotal =-19857.747 grad(E)=16.163 E(BOND)=1111.942 E(ANGL)=611.136 | | E(DIHE)=2835.257 E(IMPR)=136.429 E(VDW )=1631.942 E(ELEC)=-26282.447 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=92.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.455 E(kin)=13.125 temperature=0.746 | | Etotal =13.627 grad(E)=0.206 E(BOND)=12.752 E(ANGL)=15.199 | | E(DIHE)=1.862 E(IMPR)=5.128 E(VDW )=22.421 E(ELEC)=30.225 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=3.678 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17992.925 E(kin)=1781.966 temperature=101.239 | | Etotal =-19774.891 grad(E)=16.379 E(BOND)=1126.677 E(ANGL)=620.845 | | E(DIHE)=2840.983 E(IMPR)=134.982 E(VDW )=1634.088 E(ELEC)=-26231.640 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=93.404 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.419 E(kin)=31.317 temperature=1.779 | | Etotal =115.784 grad(E)=0.381 E(BOND)=23.633 E(ANGL)=20.674 | | E(DIHE)=6.732 E(IMPR)=5.679 E(VDW )=47.966 E(ELEC)=115.604 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=4.805 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18073.972 E(kin)=1755.559 temperature=99.739 | | Etotal =-19829.531 grad(E)=16.494 E(BOND)=1101.721 E(ANGL)=623.805 | | E(DIHE)=2840.238 E(IMPR)=141.289 E(VDW )=1653.594 E(ELEC)=-26285.904 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=92.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18098.632 E(kin)=1757.401 temperature=99.844 | | Etotal =-19856.033 grad(E)=16.165 E(BOND)=1114.759 E(ANGL)=607.434 | | E(DIHE)=2840.198 E(IMPR)=134.640 E(VDW )=1681.486 E(ELEC)=-26334.582 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=94.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.983 E(kin)=10.896 temperature=0.619 | | Etotal =16.341 grad(E)=0.162 E(BOND)=12.836 E(ANGL)=9.224 | | E(DIHE)=2.315 E(IMPR)=5.980 E(VDW )=21.232 E(ELEC)=36.150 | | E(HARM)=0.000 E(CDIH)=0.954 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18019.352 E(kin)=1775.824 temperature=100.890 | | Etotal =-19795.176 grad(E)=16.325 E(BOND)=1123.697 E(ANGL)=617.492 | | E(DIHE)=2840.787 E(IMPR)=134.897 E(VDW )=1645.938 E(ELEC)=-26257.376 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=93.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.032 E(kin)=29.638 temperature=1.684 | | Etotal =106.563 grad(E)=0.352 E(BOND)=22.062 E(ANGL)=19.379 | | E(DIHE)=5.954 E(IMPR)=5.758 E(VDW )=47.534 E(ELEC)=111.071 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=4.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : -0.01804 0.00639 -0.00115 ang. mom. [amu A/ps] : 55424.90921 52825.70913 -81958.66877 kin. ener. [Kcal/mol] : 0.12972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18483.628 E(kin)=1345.904 temperature=76.465 | | Etotal =-19829.531 grad(E)=16.494 E(BOND)=1101.721 E(ANGL)=623.805 | | E(DIHE)=2840.238 E(IMPR)=141.289 E(VDW )=1653.594 E(ELEC)=-26285.904 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=92.208 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18982.522 E(kin)=1320.778 temperature=75.038 | | Etotal =-20303.300 grad(E)=14.312 E(BOND)=1017.962 E(ANGL)=525.981 | | E(DIHE)=2831.676 E(IMPR)=114.749 E(VDW )=1652.773 E(ELEC)=-26540.305 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=88.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18806.109 E(kin)=1379.668 temperature=78.383 | | Etotal =-20185.776 grad(E)=14.654 E(BOND)=1024.951 E(ANGL)=538.468 | | E(DIHE)=2833.702 E(IMPR)=122.647 E(VDW )=1635.637 E(ELEC)=-26436.582 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=90.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.387 E(kin)=35.845 temperature=2.036 | | Etotal =119.924 grad(E)=0.439 E(BOND)=19.530 E(ANGL)=21.577 | | E(DIHE)=2.361 E(IMPR)=5.355 E(VDW )=13.887 E(ELEC)=86.608 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=1.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19054.146 E(kin)=1328.764 temperature=75.491 | | Etotal =-20382.909 grad(E)=13.897 E(BOND)=1027.141 E(ANGL)=516.756 | | E(DIHE)=2827.257 E(IMPR)=110.905 E(VDW )=1714.973 E(ELEC)=-26673.287 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=89.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19013.417 E(kin)=1328.801 temperature=75.493 | | Etotal =-20342.218 grad(E)=14.125 E(BOND)=1003.794 E(ANGL)=521.048 | | E(DIHE)=2830.053 E(IMPR)=112.370 E(VDW )=1684.854 E(ELEC)=-26589.005 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=89.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.258 E(kin)=12.809 temperature=0.728 | | Etotal =26.097 grad(E)=0.189 E(BOND)=13.728 E(ANGL)=8.797 | | E(DIHE)=2.576 E(IMPR)=4.839 E(VDW )=26.336 E(ELEC)=52.164 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=4.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18909.763 E(kin)=1354.234 temperature=76.938 | | Etotal =-20263.997 grad(E)=14.390 E(BOND)=1014.372 E(ANGL)=529.758 | | E(DIHE)=2831.877 E(IMPR)=117.508 E(VDW )=1660.246 E(ELEC)=-26512.794 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=90.095 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.756 E(kin)=37.032 temperature=2.104 | | Etotal =116.833 grad(E)=0.429 E(BOND)=19.921 E(ANGL)=18.637 | | E(DIHE)=3.071 E(IMPR)=7.242 E(VDW )=32.385 E(ELEC)=104.495 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=3.322 | | 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 801352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19046.164 E(kin)=1343.377 temperature=76.322 | | Etotal =-20389.541 grad(E)=13.974 E(BOND)=1008.695 E(ANGL)=505.443 | | E(DIHE)=2841.643 E(IMPR)=109.762 E(VDW )=1670.520 E(ELEC)=-26617.866 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=90.017 | | 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)=-19054.511 E(kin)=1319.601 temperature=74.971 | | Etotal =-20374.112 grad(E)=14.036 E(BOND)=1004.514 E(ANGL)=513.148 | | E(DIHE)=2832.398 E(IMPR)=112.292 E(VDW )=1708.374 E(ELEC)=-26640.407 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=91.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.349 E(kin)=11.239 temperature=0.639 | | Etotal =11.705 grad(E)=0.108 E(BOND)=13.097 E(ANGL)=6.038 | | E(DIHE)=3.804 E(IMPR)=3.655 E(VDW )=14.007 E(ELEC)=21.619 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=3.843 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18958.012 E(kin)=1342.690 temperature=76.282 | | Etotal =-20300.702 grad(E)=14.272 E(BOND)=1011.086 E(ANGL)=524.222 | | E(DIHE)=2832.051 E(IMPR)=115.769 E(VDW )=1676.288 E(ELEC)=-26555.331 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=90.534 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.348 E(kin)=34.970 temperature=1.987 | | Etotal =108.812 grad(E)=0.393 E(BOND)=18.530 E(ANGL)=17.465 | | E(DIHE)=3.342 E(IMPR)=6.743 E(VDW )=35.768 E(ELEC)=105.139 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=3.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19026.649 E(kin)=1304.335 temperature=74.103 | | Etotal =-20330.984 grad(E)=14.203 E(BOND)=994.150 E(ANGL)=521.187 | | E(DIHE)=2843.916 E(IMPR)=115.246 E(VDW )=1657.328 E(ELEC)=-26561.827 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=94.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19047.338 E(kin)=1317.048 temperature=74.826 | | Etotal =-20364.385 grad(E)=14.056 E(BOND)=1001.981 E(ANGL)=512.854 | | E(DIHE)=2837.890 E(IMPR)=108.856 E(VDW )=1649.228 E(ELEC)=-26570.576 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=91.012 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.079 E(kin)=10.818 temperature=0.615 | | Etotal =15.278 grad(E)=0.089 E(BOND)=13.741 E(ANGL)=4.947 | | E(DIHE)=3.408 E(IMPR)=3.483 E(VDW )=12.388 E(ELEC)=22.928 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=3.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18980.344 E(kin)=1336.279 temperature=75.918 | | Etotal =-20316.623 grad(E)=14.218 E(BOND)=1008.810 E(ANGL)=521.380 | | E(DIHE)=2833.511 E(IMPR)=114.041 E(VDW )=1669.523 E(ELEC)=-26559.142 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=90.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.807 E(kin)=32.706 temperature=1.858 | | Etotal =98.483 grad(E)=0.356 E(BOND)=17.896 E(ANGL)=16.097 | | E(DIHE)=4.204 E(IMPR)=6.790 E(VDW )=33.692 E(ELEC)=92.009 | | E(HARM)=0.000 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=3.460 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00955 -0.00167 0.01173 ang. mom. [amu A/ps] : -96677.78947 103749.17771 -48458.29726 kin. ener. [Kcal/mol] : 0.08175 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19445.913 E(kin)=885.071 temperature=50.284 | | Etotal =-20330.984 grad(E)=14.203 E(BOND)=994.150 E(ANGL)=521.187 | | E(DIHE)=2843.916 E(IMPR)=115.246 E(VDW )=1657.328 E(ELEC)=-26561.827 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=94.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19949.571 E(kin)=902.529 temperature=51.276 | | Etotal =-20852.100 grad(E)=11.414 E(BOND)=896.247 E(ANGL)=411.274 | | E(DIHE)=2827.756 E(IMPR)=87.209 E(VDW )=1698.891 E(ELEC)=-26863.229 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=86.899 | | 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)=-19767.936 E(kin)=941.363 temperature=53.482 | | Etotal =-20709.299 grad(E)=11.938 E(BOND)=911.803 E(ANGL)=435.059 | | E(DIHE)=2832.863 E(IMPR)=91.820 E(VDW )=1636.499 E(ELEC)=-26711.702 | | E(HARM)=0.000 E(CDIH)=3.833 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)=152.963 E(kin)=36.050 temperature=2.048 | | Etotal =125.481 grad(E)=0.587 E(BOND)=20.448 E(ANGL)=24.277 | | E(DIHE)=5.106 E(IMPR)=4.275 E(VDW )=28.854 E(ELEC)=98.069 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20008.912 E(kin)=885.878 temperature=50.330 | | Etotal =-20894.789 grad(E)=11.002 E(BOND)=911.065 E(ANGL)=395.641 | | E(DIHE)=2823.769 E(IMPR)=89.020 E(VDW )=1835.532 E(ELEC)=-27046.826 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=92.775 | | 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)=-19984.419 E(kin)=886.471 temperature=50.363 | | Etotal =-20870.890 grad(E)=11.288 E(BOND)=895.762 E(ANGL)=409.346 | | E(DIHE)=2825.437 E(IMPR)=87.001 E(VDW )=1778.967 E(ELEC)=-26960.830 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=89.792 | | 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)=15.719 E(kin)=11.844 temperature=0.673 | | Etotal =18.444 grad(E)=0.224 E(BOND)=11.812 E(ANGL)=8.818 | | E(DIHE)=2.144 E(IMPR)=2.213 E(VDW )=38.508 E(ELEC)=55.183 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=3.416 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19876.177 E(kin)=913.917 temperature=51.923 | | Etotal =-20790.094 grad(E)=11.613 E(BOND)=903.782 E(ANGL)=422.203 | | E(DIHE)=2829.150 E(IMPR)=89.410 E(VDW )=1707.733 E(ELEC)=-26836.266 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=90.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.423 E(kin)=38.383 temperature=2.181 | | Etotal =120.709 grad(E)=0.550 E(BOND)=18.524 E(ANGL)=22.335 | | E(DIHE)=5.397 E(IMPR)=4.170 E(VDW )=78.943 E(ELEC)=147.809 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=2.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19995.633 E(kin)=882.086 temperature=50.114 | | Etotal =-20877.720 grad(E)=11.251 E(BOND)=898.593 E(ANGL)=422.096 | | E(DIHE)=2827.381 E(IMPR)=86.009 E(VDW )=1771.158 E(ELEC)=-26975.834 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=87.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20008.002 E(kin)=878.700 temperature=49.922 | | Etotal =-20886.702 grad(E)=11.206 E(BOND)=892.621 E(ANGL)=415.842 | | E(DIHE)=2825.550 E(IMPR)=88.115 E(VDW )=1797.724 E(ELEC)=-27000.005 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=89.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.183 E(kin)=7.995 temperature=0.454 | | Etotal =10.778 grad(E)=0.145 E(BOND)=9.570 E(ANGL)=7.933 | | E(DIHE)=1.891 E(IMPR)=4.036 E(VDW )=19.441 E(ELEC)=25.078 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=1.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19920.119 E(kin)=902.178 temperature=51.256 | | Etotal =-20822.297 grad(E)=11.477 E(BOND)=900.062 E(ANGL)=420.082 | | E(DIHE)=2827.950 E(IMPR)=88.979 E(VDW )=1737.730 E(ELEC)=-26890.846 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=89.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.882 E(kin)=35.764 temperature=2.032 | | Etotal =108.750 grad(E)=0.496 E(BOND)=16.941 E(ANGL)=19.040 | | E(DIHE)=4.847 E(IMPR)=4.171 E(VDW )=77.976 E(ELEC)=143.988 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=2.547 | | 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 807029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19967.701 E(kin)=868.085 temperature=49.319 | | Etotal =-20835.787 grad(E)=11.562 E(BOND)=892.632 E(ANGL)=431.277 | | E(DIHE)=2826.719 E(IMPR)=99.576 E(VDW )=1776.781 E(ELEC)=-26961.179 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=92.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19986.051 E(kin)=876.532 temperature=49.799 | | Etotal =-20862.583 grad(E)=11.269 E(BOND)=894.550 E(ANGL)=418.129 | | E(DIHE)=2825.738 E(IMPR)=91.992 E(VDW )=1759.868 E(ELEC)=-26946.314 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=89.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.053 E(kin)=4.992 temperature=0.284 | | Etotal =10.985 grad(E)=0.118 E(BOND)=10.117 E(ANGL)=7.052 | | E(DIHE)=1.868 E(IMPR)=3.211 E(VDW )=10.298 E(ELEC)=12.375 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19936.602 E(kin)=895.767 temperature=50.891 | | Etotal =-20832.369 grad(E)=11.425 E(BOND)=898.684 E(ANGL)=419.594 | | E(DIHE)=2827.397 E(IMPR)=89.732 E(VDW )=1743.264 E(ELEC)=-26904.713 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=89.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.525 E(kin)=32.998 temperature=1.875 | | Etotal =95.939 grad(E)=0.442 E(BOND)=15.701 E(ANGL)=16.883 | | E(DIHE)=4.405 E(IMPR)=4.163 E(VDW )=68.401 E(ELEC)=127.140 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.01265 0.01406 0.00196 ang. mom. [amu A/ps] : 31248.76900 -18576.00027 40173.64319 kin. ener. [Kcal/mol] : 0.12761 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20391.404 E(kin)=444.383 temperature=25.247 | | Etotal =-20835.787 grad(E)=11.562 E(BOND)=892.632 E(ANGL)=431.277 | | E(DIHE)=2826.719 E(IMPR)=99.576 E(VDW )=1776.781 E(ELEC)=-26961.179 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=92.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20877.479 E(kin)=459.522 temperature=26.107 | | Etotal =-21337.001 grad(E)=8.034 E(BOND)=785.735 E(ANGL)=330.716 | | E(DIHE)=2817.250 E(IMPR)=66.671 E(VDW )=1807.094 E(ELEC)=-27235.180 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=86.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20703.433 E(kin)=499.299 temperature=28.367 | | Etotal =-21202.733 grad(E)=8.691 E(BOND)=802.384 E(ANGL)=345.226 | | E(DIHE)=2820.851 E(IMPR)=73.045 E(VDW )=1766.534 E(ELEC)=-27103.869 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=89.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.957 E(kin)=34.153 temperature=1.940 | | Etotal =119.557 grad(E)=0.754 E(BOND)=20.218 E(ANGL)=22.146 | | E(DIHE)=3.216 E(IMPR)=4.743 E(VDW )=18.270 E(ELEC)=83.643 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=2.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20937.218 E(kin)=443.758 temperature=25.211 | | Etotal =-21380.975 grad(E)=7.437 E(BOND)=796.909 E(ANGL)=306.471 | | E(DIHE)=2819.538 E(IMPR)=61.063 E(VDW )=1881.044 E(ELEC)=-27338.289 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=88.130 | | 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)=-20915.463 E(kin)=446.635 temperature=25.375 | | Etotal =-21362.098 grad(E)=7.821 E(BOND)=784.561 E(ANGL)=321.682 | | E(DIHE)=2817.076 E(IMPR)=66.848 E(VDW )=1845.110 E(ELEC)=-27288.253 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=87.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.636 E(kin)=9.932 temperature=0.564 | | Etotal =16.908 grad(E)=0.305 E(BOND)=10.437 E(ANGL)=9.167 | | E(DIHE)=1.601 E(IMPR)=2.900 E(VDW )=19.676 E(ELEC)=27.924 | | E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=2.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20809.448 E(kin)=472.967 temperature=26.871 | | Etotal =-21282.415 grad(E)=8.256 E(BOND)=793.473 E(ANGL)=333.454 | | E(DIHE)=2818.964 E(IMPR)=69.947 E(VDW )=1805.822 E(ELEC)=-27196.061 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=88.250 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.915 E(kin)=36.413 temperature=2.069 | | Etotal =116.787 grad(E)=0.721 E(BOND)=18.392 E(ANGL)=20.636 | | E(DIHE)=3.165 E(IMPR)=5.006 E(VDW )=43.635 E(ELEC)=111.298 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=2.403 | | 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 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20929.386 E(kin)=443.830 temperature=25.215 | | Etotal =-21373.216 grad(E)=7.636 E(BOND)=789.042 E(ANGL)=309.206 | | E(DIHE)=2819.778 E(IMPR)=64.689 E(VDW )=1807.644 E(ELEC)=-27255.325 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=88.672 | | 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)=-20937.645 E(kin)=439.297 temperature=24.958 | | Etotal =-21376.942 grad(E)=7.730 E(BOND)=783.492 E(ANGL)=314.568 | | E(DIHE)=2819.373 E(IMPR)=63.977 E(VDW )=1856.152 E(ELEC)=-27306.373 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=88.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.787 E(kin)=6.681 temperature=0.380 | | Etotal =8.130 grad(E)=0.188 E(BOND)=9.005 E(ANGL)=5.893 | | E(DIHE)=2.511 E(IMPR)=1.606 E(VDW )=23.757 E(ELEC)=32.620 | | E(HARM)=0.000 E(CDIH)=0.282 E(NCS )=0.000 E(NOE )=2.110 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20852.181 E(kin)=461.744 temperature=26.233 | | Etotal =-21313.924 grad(E)=8.081 E(BOND)=790.146 E(ANGL)=327.159 | | E(DIHE)=2819.100 E(IMPR)=67.957 E(VDW )=1822.599 E(ELEC)=-27232.832 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=88.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.797 E(kin)=33.923 temperature=1.927 | | Etotal =105.359 grad(E)=0.648 E(BOND)=16.573 E(ANGL)=19.358 | | E(DIHE)=2.969 E(IMPR)=5.048 E(VDW )=44.949 E(ELEC)=106.382 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=2.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20893.708 E(kin)=426.766 temperature=24.246 | | Etotal =-21320.475 grad(E)=8.260 E(BOND)=799.556 E(ANGL)=332.952 | | E(DIHE)=2825.191 E(IMPR)=64.695 E(VDW )=1765.799 E(ELEC)=-27202.121 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=89.824 | | 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)=-20913.333 E(kin)=435.581 temperature=24.747 | | Etotal =-21348.914 grad(E)=7.839 E(BOND)=783.443 E(ANGL)=317.656 | | E(DIHE)=2822.726 E(IMPR)=64.239 E(VDW )=1772.563 E(ELEC)=-27200.851 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=88.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.243 E(kin)=4.347 temperature=0.247 | | Etotal =11.827 grad(E)=0.144 E(BOND)=10.209 E(ANGL)=5.491 | | E(DIHE)=2.045 E(IMPR)=1.502 E(VDW )=11.290 E(ELEC)=19.755 | | E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=2.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20867.469 E(kin)=455.203 temperature=25.862 | | Etotal =-21322.672 grad(E)=8.020 E(BOND)=788.470 E(ANGL)=324.783 | | E(DIHE)=2820.007 E(IMPR)=67.027 E(VDW )=1810.090 E(ELEC)=-27224.837 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=88.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.656 E(kin)=31.562 temperature=1.793 | | Etotal =92.681 grad(E)=0.575 E(BOND)=15.508 E(ANGL)=17.479 | | E(DIHE)=3.182 E(IMPR)=4.719 E(VDW )=44.906 E(ELEC)=93.686 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=2.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23173 32.35576 21.95271 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21320.475 grad(E)=8.260 E(BOND)=799.556 E(ANGL)=332.952 | | E(DIHE)=2825.191 E(IMPR)=64.695 E(VDW )=1765.799 E(ELEC)=-27202.121 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=89.824 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21328.612 grad(E)=8.015 E(BOND)=795.805 E(ANGL)=329.491 | | E(DIHE)=2825.152 E(IMPR)=64.009 E(VDW )=1765.719 E(ELEC)=-27202.177 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=89.803 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21390.783 grad(E)=5.967 E(BOND)=766.187 E(ANGL)=303.443 | | E(DIHE)=2824.846 E(IMPR)=59.480 E(VDW )=1765.069 E(ELEC)=-27202.681 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=89.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21459.209 grad(E)=4.683 E(BOND)=723.981 E(ANGL)=278.817 | | E(DIHE)=2824.454 E(IMPR)=61.640 E(VDW )=1764.006 E(ELEC)=-27204.013 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=89.157 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.641 grad(E)=7.515 E(BOND)=698.519 E(ANGL)=273.003 | | E(DIHE)=2824.237 E(IMPR)=77.660 E(VDW )=1763.119 E(ELEC)=-27203.414 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=88.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21486.530 grad(E)=4.240 E(BOND)=705.771 E(ANGL)=274.429 | | E(DIHE)=2824.294 E(IMPR)=57.736 E(VDW )=1763.408 E(ELEC)=-27203.646 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=88.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21518.048 grad(E)=2.426 E(BOND)=689.680 E(ANGL)=265.973 | | E(DIHE)=2824.267 E(IMPR)=51.506 E(VDW )=1762.409 E(ELEC)=-27202.933 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=88.465 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21524.276 grad(E)=2.880 E(BOND)=685.643 E(ANGL)=262.937 | | E(DIHE)=2824.309 E(IMPR)=52.602 E(VDW )=1761.872 E(ELEC)=-27202.450 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=88.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21536.006 grad(E)=3.640 E(BOND)=680.960 E(ANGL)=258.239 | | E(DIHE)=2823.983 E(IMPR)=53.295 E(VDW )=1760.358 E(ELEC)=-27203.235 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=87.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21537.402 grad(E)=2.653 E(BOND)=681.477 E(ANGL)=258.944 | | E(DIHE)=2824.031 E(IMPR)=49.994 E(VDW )=1760.705 E(ELEC)=-27203.041 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=87.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21550.151 grad(E)=2.403 E(BOND)=677.520 E(ANGL)=255.390 | | E(DIHE)=2823.725 E(IMPR)=49.212 E(VDW )=1758.973 E(ELEC)=-27205.146 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=87.430 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21550.424 grad(E)=2.774 E(BOND)=677.230 E(ANGL)=255.007 | | E(DIHE)=2823.682 E(IMPR)=50.332 E(VDW )=1758.698 E(ELEC)=-27205.501 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=87.363 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21568.302 grad(E)=1.766 E(BOND)=674.722 E(ANGL)=251.494 | | E(DIHE)=2823.489 E(IMPR)=45.934 E(VDW )=1756.141 E(ELEC)=-27209.810 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=86.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21571.189 grad(E)=2.282 E(BOND)=675.771 E(ANGL)=250.905 | | E(DIHE)=2823.448 E(IMPR)=46.720 E(VDW )=1754.800 E(ELEC)=-27212.353 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=86.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21586.144 grad(E)=2.448 E(BOND)=674.090 E(ANGL)=246.929 | | E(DIHE)=2823.177 E(IMPR)=47.649 E(VDW )=1751.956 E(ELEC)=-27219.180 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=86.612 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21586.205 grad(E)=2.610 E(BOND)=674.271 E(ANGL)=246.837 | | E(DIHE)=2823.164 E(IMPR)=48.156 E(VDW )=1751.785 E(ELEC)=-27219.643 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=86.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21598.855 grad(E)=3.318 E(BOND)=676.118 E(ANGL)=243.455 | | E(DIHE)=2823.140 E(IMPR)=50.562 E(VDW )=1748.660 E(ELEC)=-27230.118 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=86.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21599.176 grad(E)=2.846 E(BOND)=675.490 E(ANGL)=243.681 | | E(DIHE)=2823.137 E(IMPR)=48.878 E(VDW )=1749.035 E(ELEC)=-27228.702 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=86.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.235 grad(E)=2.264 E(BOND)=676.409 E(ANGL)=241.235 | | E(DIHE)=2823.127 E(IMPR)=47.922 E(VDW )=1746.367 E(ELEC)=-27239.915 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=87.127 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21616.196 grad(E)=2.833 E(BOND)=677.589 E(ANGL)=241.238 | | E(DIHE)=2823.142 E(IMPR)=49.787 E(VDW )=1745.681 E(ELEC)=-27243.394 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=87.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.542 grad(E)=3.423 E(BOND)=682.124 E(ANGL)=241.996 | | E(DIHE)=2822.881 E(IMPR)=52.068 E(VDW )=1743.088 E(ELEC)=-27259.033 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=87.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21628.362 grad(E)=2.339 E(BOND)=679.925 E(ANGL)=241.260 | | E(DIHE)=2822.934 E(IMPR)=48.366 E(VDW )=1743.678 E(ELEC)=-27254.680 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=87.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.659 grad(E)=1.426 E(BOND)=681.036 E(ANGL)=239.988 | | E(DIHE)=2822.483 E(IMPR)=46.292 E(VDW )=1742.362 E(ELEC)=-27262.039 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=87.683 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21641.364 grad(E)=1.797 E(BOND)=683.366 E(ANGL)=240.012 | | E(DIHE)=2822.249 E(IMPR)=47.141 E(VDW )=1741.778 E(ELEC)=-27266.206 | | E(HARM)=0.000 E(CDIH)=2.531 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21647.519 grad(E)=2.322 E(BOND)=684.224 E(ANGL)=238.397 | | E(DIHE)=2821.970 E(IMPR)=47.756 E(VDW )=1740.617 E(ELEC)=-27270.763 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=87.773 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21647.768 grad(E)=1.916 E(BOND)=683.819 E(ANGL)=238.505 | | E(DIHE)=2822.008 E(IMPR)=46.849 E(VDW )=1740.784 E(ELEC)=-27270.013 | | E(HARM)=0.000 E(CDIH)=2.508 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21654.440 grad(E)=1.737 E(BOND)=683.374 E(ANGL)=237.295 | | E(DIHE)=2821.892 E(IMPR)=46.193 E(VDW )=1739.772 E(ELEC)=-27273.145 | | E(HARM)=0.000 E(CDIH)=2.475 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21654.452 grad(E)=1.811 E(BOND)=683.414 E(ANGL)=237.277 | | E(DIHE)=2821.888 E(IMPR)=46.341 E(VDW )=1739.734 E(ELEC)=-27273.281 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=87.700 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.160 grad(E)=1.289 E(BOND)=681.266 E(ANGL)=236.553 | | E(DIHE)=2821.608 E(IMPR)=45.377 E(VDW )=1738.942 E(ELEC)=-27276.881 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=87.568 | | 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.478 grad(E)=1.820 E(BOND)=680.957 E(ANGL)=236.950 | | E(DIHE)=2821.416 E(IMPR)=46.792 E(VDW )=1738.479 E(ELEC)=-27279.918 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=87.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21673.358 grad(E)=2.622 E(BOND)=677.936 E(ANGL)=238.710 | | E(DIHE)=2820.860 E(IMPR)=48.822 E(VDW )=1738.665 E(ELEC)=-27287.731 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=87.139 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-21674.057 grad(E)=2.001 E(BOND)=677.891 E(ANGL)=237.931 | | E(DIHE)=2820.968 E(IMPR)=47.152 E(VDW )=1738.539 E(ELEC)=-27286.002 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=87.207 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.295 grad(E)=3.187 E(BOND)=677.086 E(ANGL)=239.428 | | E(DIHE)=2820.615 E(IMPR)=50.447 E(VDW )=1739.459 E(ELEC)=-27291.603 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=86.936 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21678.681 grad(E)=1.445 E(BOND)=676.703 E(ANGL)=238.380 | | E(DIHE)=2820.767 E(IMPR)=46.196 E(VDW )=1738.960 E(ELEC)=-27289.026 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=87.055 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21682.503 grad(E)=1.031 E(BOND)=675.712 E(ANGL)=237.706 | | E(DIHE)=2820.674 E(IMPR)=45.276 E(VDW )=1739.437 E(ELEC)=-27290.616 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=86.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.587 grad(E)=1.397 E(BOND)=675.368 E(ANGL)=237.408 | | E(DIHE)=2820.570 E(IMPR)=45.455 E(VDW )=1740.228 E(ELEC)=-27292.933 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=86.817 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21690.062 grad(E)=1.970 E(BOND)=675.105 E(ANGL)=236.020 | | E(DIHE)=2820.490 E(IMPR)=46.494 E(VDW )=1741.864 E(ELEC)=-27299.232 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=86.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21690.062 grad(E)=1.951 E(BOND)=675.096 E(ANGL)=236.026 | | E(DIHE)=2820.490 E(IMPR)=46.452 E(VDW )=1741.846 E(ELEC)=-27299.172 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=86.656 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21696.410 grad(E)=1.258 E(BOND)=676.442 E(ANGL)=235.516 | | E(DIHE)=2820.438 E(IMPR)=45.319 E(VDW )=1743.728 E(ELEC)=-27306.933 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=86.574 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21696.575 grad(E)=1.451 E(BOND)=676.933 E(ANGL)=235.613 | | E(DIHE)=2820.434 E(IMPR)=45.660 E(VDW )=1744.119 E(ELEC)=-27308.398 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=86.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21701.744 grad(E)=1.106 E(BOND)=677.529 E(ANGL)=235.535 | | E(DIHE)=2820.177 E(IMPR)=45.348 E(VDW )=1745.722 E(ELEC)=-27315.044 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=86.526 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.004 grad(E)=1.611 E(BOND)=678.883 E(ANGL)=235.978 | | E(DIHE)=2820.025 E(IMPR)=46.352 E(VDW )=1747.097 E(ELEC)=-27320.305 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=86.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21706.492 grad(E)=2.444 E(BOND)=681.188 E(ANGL)=236.177 | | E(DIHE)=2819.891 E(IMPR)=48.143 E(VDW )=1750.574 E(ELEC)=-27331.338 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=86.373 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21707.415 grad(E)=1.600 E(BOND)=680.096 E(ANGL)=235.893 | | E(DIHE)=2819.923 E(IMPR)=46.234 E(VDW )=1749.430 E(ELEC)=-27327.886 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=86.411 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.918 grad(E)=1.375 E(BOND)=680.601 E(ANGL)=234.970 | | E(DIHE)=2820.058 E(IMPR)=45.790 E(VDW )=1751.987 E(ELEC)=-27334.079 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=86.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.923 grad(E)=1.425 E(BOND)=680.657 E(ANGL)=234.956 | | E(DIHE)=2820.066 E(IMPR)=45.868 E(VDW )=1752.087 E(ELEC)=-27334.308 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=86.243 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21716.177 grad(E)=1.136 E(BOND)=680.887 E(ANGL)=233.831 | | E(DIHE)=2819.932 E(IMPR)=45.050 E(VDW )=1754.314 E(ELEC)=-27338.803 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=86.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21716.337 grad(E)=1.361 E(BOND)=681.165 E(ANGL)=233.687 | | E(DIHE)=2819.906 E(IMPR)=45.313 E(VDW )=1754.862 E(ELEC)=-27339.857 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=86.055 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.763 grad(E)=1.409 E(BOND)=682.032 E(ANGL)=233.161 | | E(DIHE)=2819.537 E(IMPR)=45.625 E(VDW )=1757.468 E(ELEC)=-27346.061 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=85.956 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21719.842 grad(E)=1.213 E(BOND)=681.810 E(ANGL)=233.166 | | E(DIHE)=2819.579 E(IMPR)=45.256 E(VDW )=1757.116 E(ELEC)=-27345.256 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=85.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.485 grad(E)=0.950 E(BOND)=681.834 E(ANGL)=233.366 | | E(DIHE)=2819.405 E(IMPR)=44.755 E(VDW )=1758.994 E(ELEC)=-27350.333 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=85.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21723.869 grad(E)=1.263 E(BOND)=682.225 E(ANGL)=233.699 | | E(DIHE)=2819.344 E(IMPR)=45.082 E(VDW )=1759.868 E(ELEC)=-27352.592 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=85.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21726.442 grad(E)=1.936 E(BOND)=681.142 E(ANGL)=233.706 | | E(DIHE)=2819.152 E(IMPR)=46.708 E(VDW )=1763.008 E(ELEC)=-27358.700 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=86.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-21726.828 grad(E)=1.384 E(BOND)=681.259 E(ANGL)=233.590 | | E(DIHE)=2819.197 E(IMPR)=45.531 E(VDW )=1762.151 E(ELEC)=-27357.083 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=86.069 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.725 grad(E)=0.837 E(BOND)=679.467 E(ANGL)=233.014 | | E(DIHE)=2819.121 E(IMPR)=45.001 E(VDW )=1764.557 E(ELEC)=-27360.476 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=86.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-21731.159 grad(E)=1.043 E(BOND)=679.092 E(ANGL)=233.029 | | E(DIHE)=2819.100 E(IMPR)=45.305 E(VDW )=1765.720 E(ELEC)=-27362.042 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=86.245 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21734.233 grad(E)=0.861 E(BOND)=677.626 E(ANGL)=232.257 | | E(DIHE)=2819.006 E(IMPR)=45.042 E(VDW )=1767.672 E(ELEC)=-27364.603 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=86.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21734.448 grad(E)=1.097 E(BOND)=677.402 E(ANGL)=232.163 | | E(DIHE)=2818.980 E(IMPR)=45.294 E(VDW )=1768.366 E(ELEC)=-27365.479 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=86.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21735.311 grad(E)=2.133 E(BOND)=677.533 E(ANGL)=232.356 | | E(DIHE)=2818.734 E(IMPR)=46.570 E(VDW )=1770.923 E(ELEC)=-27370.589 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=86.755 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-21736.340 grad(E)=1.134 E(BOND)=677.255 E(ANGL)=232.110 | | E(DIHE)=2818.833 E(IMPR)=45.058 E(VDW )=1769.814 E(ELEC)=-27368.422 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=86.628 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.721 grad(E)=0.784 E(BOND)=677.660 E(ANGL)=232.298 | | E(DIHE)=2818.648 E(IMPR)=44.573 E(VDW )=1771.398 E(ELEC)=-27372.502 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=86.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21738.890 grad(E)=0.977 E(BOND)=677.967 E(ANGL)=232.466 | | E(DIHE)=2818.588 E(IMPR)=44.762 E(VDW )=1771.964 E(ELEC)=-27373.917 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=86.877 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.536 grad(E)=0.737 E(BOND)=678.361 E(ANGL)=232.247 | | E(DIHE)=2818.424 E(IMPR)=44.503 E(VDW )=1773.841 E(ELEC)=-27378.399 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=87.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21742.009 grad(E)=1.032 E(BOND)=678.967 E(ANGL)=232.359 | | E(DIHE)=2818.335 E(IMPR)=44.868 E(VDW )=1775.078 E(ELEC)=-27381.254 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=87.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21743.946 grad(E)=1.640 E(BOND)=679.820 E(ANGL)=231.378 | | E(DIHE)=2818.295 E(IMPR)=45.971 E(VDW )=1778.575 E(ELEC)=-27387.862 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=87.434 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21744.270 grad(E)=1.156 E(BOND)=679.402 E(ANGL)=231.529 | | E(DIHE)=2818.301 E(IMPR)=45.155 E(VDW )=1777.593 E(ELEC)=-27386.049 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=87.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21746.567 grad(E)=0.879 E(BOND)=680.334 E(ANGL)=230.865 | | E(DIHE)=2818.210 E(IMPR)=44.817 E(VDW )=1780.363 E(ELEC)=-27390.996 | | E(HARM)=0.000 E(CDIH)=2.437 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21746.568 grad(E)=0.892 E(BOND)=680.358 E(ANGL)=230.860 | | E(DIHE)=2818.209 E(IMPR)=44.831 E(VDW )=1780.408 E(ELEC)=-27391.074 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=87.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21748.534 grad(E)=0.710 E(BOND)=680.947 E(ANGL)=230.572 | | E(DIHE)=2817.995 E(IMPR)=44.660 E(VDW )=1782.173 E(ELEC)=-27394.565 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=87.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21748.959 grad(E)=1.040 E(BOND)=681.666 E(ANGL)=230.554 | | E(DIHE)=2817.853 E(IMPR)=44.996 E(VDW )=1783.493 E(ELEC)=-27397.110 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=87.206 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21750.441 grad(E)=1.433 E(BOND)=683.138 E(ANGL)=230.842 | | E(DIHE)=2817.631 E(IMPR)=45.151 E(VDW )=1786.778 E(ELEC)=-27403.360 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=86.990 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21750.692 grad(E)=1.000 E(BOND)=682.623 E(ANGL)=230.686 | | E(DIHE)=2817.690 E(IMPR)=44.662 E(VDW )=1785.858 E(ELEC)=-27401.641 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=87.048 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.644 grad(E)=0.788 E(BOND)=682.893 E(ANGL)=230.624 | | E(DIHE)=2817.635 E(IMPR)=44.345 E(VDW )=1788.103 E(ELEC)=-27405.556 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=86.933 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21752.749 grad(E)=0.973 E(BOND)=683.086 E(ANGL)=230.678 | | E(DIHE)=2817.624 E(IMPR)=44.504 E(VDW )=1788.771 E(ELEC)=-27406.695 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=86.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.466 grad(E)=1.045 E(BOND)=682.777 E(ANGL)=230.359 | | E(DIHE)=2817.607 E(IMPR)=44.535 E(VDW )=1791.493 E(ELEC)=-27410.422 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=86.788 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21754.492 grad(E)=0.926 E(BOND)=682.769 E(ANGL)=230.366 | | E(DIHE)=2817.608 E(IMPR)=44.397 E(VDW )=1791.191 E(ELEC)=-27410.017 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=86.800 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21756.392 grad(E)=0.714 E(BOND)=681.798 E(ANGL)=229.891 | | E(DIHE)=2817.561 E(IMPR)=44.112 E(VDW )=1793.376 E(ELEC)=-27412.209 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=86.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21756.475 grad(E)=0.864 E(BOND)=681.647 E(ANGL)=229.833 | | E(DIHE)=2817.554 E(IMPR)=44.257 E(VDW )=1793.949 E(ELEC)=-27412.770 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=86.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21758.278 grad(E)=0.845 E(BOND)=680.873 E(ANGL)=229.568 | | E(DIHE)=2817.383 E(IMPR)=44.237 E(VDW )=1796.344 E(ELEC)=-27415.642 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=86.585 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21758.283 grad(E)=0.888 E(BOND)=680.858 E(ANGL)=229.569 | | E(DIHE)=2817.375 E(IMPR)=44.281 E(VDW )=1796.474 E(ELEC)=-27415.795 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=86.581 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21759.260 grad(E)=1.240 E(BOND)=680.787 E(ANGL)=229.802 | | E(DIHE)=2817.364 E(IMPR)=44.779 E(VDW )=1798.952 E(ELEC)=-27419.941 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=86.586 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21759.521 grad(E)=0.802 E(BOND)=680.715 E(ANGL)=229.664 | | E(DIHE)=2817.364 E(IMPR)=44.232 E(VDW )=1798.161 E(ELEC)=-27418.638 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=86.583 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21760.929 grad(E)=0.530 E(BOND)=680.741 E(ANGL)=229.745 | | E(DIHE)=2817.376 E(IMPR)=44.073 E(VDW )=1799.543 E(ELEC)=-27421.477 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=86.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.230 grad(E)=0.695 E(BOND)=681.008 E(ANGL)=229.963 | | E(DIHE)=2817.391 E(IMPR)=44.227 E(VDW )=1800.564 E(ELEC)=-27423.529 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=86.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21762.730 grad(E)=0.829 E(BOND)=680.642 E(ANGL)=229.690 | | E(DIHE)=2817.457 E(IMPR)=44.317 E(VDW )=1802.403 E(ELEC)=-27426.397 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=86.687 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21762.767 grad(E)=0.972 E(BOND)=680.643 E(ANGL)=229.681 | | E(DIHE)=2817.471 E(IMPR)=44.449 E(VDW )=1802.745 E(ELEC)=-27426.918 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=86.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.906 grad(E)=1.022 E(BOND)=680.719 E(ANGL)=229.659 | | E(DIHE)=2817.497 E(IMPR)=44.484 E(VDW )=1805.057 E(ELEC)=-27430.434 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=86.653 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21763.988 grad(E)=0.791 E(BOND)=680.647 E(ANGL)=229.624 | | E(DIHE)=2817.490 E(IMPR)=44.269 E(VDW )=1804.575 E(ELEC)=-27429.713 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=86.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-21765.270 grad(E)=0.554 E(BOND)=680.737 E(ANGL)=229.542 | | E(DIHE)=2817.429 E(IMPR)=44.186 E(VDW )=1805.803 E(ELEC)=-27431.995 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=86.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-21765.896 grad(E)=0.741 E(BOND)=681.203 E(ANGL)=229.662 | | E(DIHE)=2817.362 E(IMPR)=44.500 E(VDW )=1807.481 E(ELEC)=-27435.044 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=86.522 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21767.291 grad(E)=0.969 E(BOND)=682.538 E(ANGL)=230.198 | | E(DIHE)=2817.337 E(IMPR)=44.628 E(VDW )=1810.218 E(ELEC)=-27441.017 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=86.383 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21767.331 grad(E)=0.823 E(BOND)=682.290 E(ANGL)=230.082 | | E(DIHE)=2817.338 E(IMPR)=44.477 E(VDW )=1809.819 E(ELEC)=-27440.160 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=86.403 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21768.380 grad(E)=1.011 E(BOND)=683.391 E(ANGL)=230.566 | | E(DIHE)=2817.257 E(IMPR)=44.624 E(VDW )=1812.410 E(ELEC)=-27445.362 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=86.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21768.462 grad(E)=0.781 E(BOND)=683.097 E(ANGL)=230.424 | | E(DIHE)=2817.272 E(IMPR)=44.401 E(VDW )=1811.854 E(ELEC)=-27444.259 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=86.312 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.736 grad(E)=0.646 E(BOND)=683.229 E(ANGL)=230.413 | | E(DIHE)=2817.167 E(IMPR)=44.200 E(VDW )=1813.778 E(ELEC)=-27447.232 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=86.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21769.802 grad(E)=0.800 E(BOND)=683.341 E(ANGL)=230.453 | | E(DIHE)=2817.140 E(IMPR)=44.308 E(VDW )=1814.333 E(ELEC)=-27448.078 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=86.254 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21770.938 grad(E)=0.957 E(BOND)=683.150 E(ANGL)=230.156 | | E(DIHE)=2816.947 E(IMPR)=44.477 E(VDW )=1817.003 E(ELEC)=-27451.394 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=86.250 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21770.965 grad(E)=0.825 E(BOND)=683.144 E(ANGL)=230.174 | | E(DIHE)=2816.972 E(IMPR)=44.338 E(VDW )=1816.646 E(ELEC)=-27450.957 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=86.250 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21772.375 grad(E)=0.631 E(BOND)=682.913 E(ANGL)=229.841 | | E(DIHE)=2816.748 E(IMPR)=44.341 E(VDW )=1819.017 E(ELEC)=-27454.038 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=86.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21772.441 grad(E)=0.767 E(BOND)=682.934 E(ANGL)=229.800 | | E(DIHE)=2816.691 E(IMPR)=44.505 E(VDW )=1819.664 E(ELEC)=-27454.864 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=86.313 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21773.656 grad(E)=0.862 E(BOND)=683.065 E(ANGL)=229.829 | | E(DIHE)=2816.541 E(IMPR)=44.662 E(VDW )=1822.347 E(ELEC)=-27459.031 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=86.431 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21773.659 grad(E)=0.818 E(BOND)=683.045 E(ANGL)=229.819 | | E(DIHE)=2816.548 E(IMPR)=44.614 E(VDW )=1822.211 E(ELEC)=-27458.822 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=86.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21774.896 grad(E)=0.668 E(BOND)=683.298 E(ANGL)=230.101 | | E(DIHE)=2816.416 E(IMPR)=44.423 E(VDW )=1824.886 E(ELEC)=-27463.055 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=86.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21774.897 grad(E)=0.679 E(BOND)=683.307 E(ANGL)=230.109 | | E(DIHE)=2816.414 E(IMPR)=44.431 E(VDW )=1824.933 E(ELEC)=-27463.128 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=86.567 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21776.063 grad(E)=0.488 E(BOND)=683.097 E(ANGL)=230.002 | | E(DIHE)=2816.382 E(IMPR)=44.228 E(VDW )=1826.815 E(ELEC)=-27465.705 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=86.667 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21776.242 grad(E)=0.655 E(BOND)=683.127 E(ANGL)=230.030 | | E(DIHE)=2816.372 E(IMPR)=44.323 E(VDW )=1827.907 E(ELEC)=-27467.181 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=86.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21777.305 grad(E)=0.903 E(BOND)=682.776 E(ANGL)=229.339 | | E(DIHE)=2816.370 E(IMPR)=44.500 E(VDW )=1830.708 E(ELEC)=-27470.399 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=86.875 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21777.331 grad(E)=0.778 E(BOND)=682.785 E(ANGL)=229.406 | | E(DIHE)=2816.370 E(IMPR)=44.379 E(VDW )=1830.330 E(ELEC)=-27469.970 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=86.855 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.294 grad(E)=0.752 E(BOND)=682.809 E(ANGL)=229.018 | | E(DIHE)=2816.351 E(IMPR)=44.289 E(VDW )=1832.871 E(ELEC)=-27473.165 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=86.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21778.307 grad(E)=0.670 E(BOND)=682.783 E(ANGL)=229.044 | | E(DIHE)=2816.353 E(IMPR)=44.228 E(VDW )=1832.603 E(ELEC)=-27472.830 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=86.971 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.392 grad(E)=0.470 E(BOND)=682.966 E(ANGL)=229.042 | | E(DIHE)=2816.300 E(IMPR)=44.056 E(VDW )=1834.269 E(ELEC)=-27475.581 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=87.062 | | 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= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.702 grad(E)=0.655 E(BOND)=683.338 E(ANGL)=229.169 | | E(DIHE)=2816.260 E(IMPR)=44.186 E(VDW )=1835.775 E(ELEC)=-27478.034 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=87.146 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-21780.894 grad(E)=0.852 E(BOND)=684.072 E(ANGL)=229.291 | | E(DIHE)=2816.093 E(IMPR)=44.534 E(VDW )=1838.684 E(ELEC)=-27483.276 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=87.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21780.904 grad(E)=0.778 E(BOND)=683.980 E(ANGL)=229.263 | | E(DIHE)=2816.106 E(IMPR)=44.446 E(VDW )=1838.433 E(ELEC)=-27482.829 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=87.287 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.676 grad(E)=0.981 E(BOND)=684.518 E(ANGL)=229.147 | | E(DIHE)=2816.017 E(IMPR)=44.660 E(VDW )=1841.040 E(ELEC)=-27486.900 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=87.397 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21781.790 grad(E)=0.694 E(BOND)=684.323 E(ANGL)=229.142 | | E(DIHE)=2816.039 E(IMPR)=44.385 E(VDW )=1840.346 E(ELEC)=-27485.826 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=87.367 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.737 grad(E)=0.540 E(BOND)=684.255 E(ANGL)=228.785 | | E(DIHE)=2816.031 E(IMPR)=44.185 E(VDW )=1841.809 E(ELEC)=-27487.672 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=87.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21782.857 grad(E)=0.730 E(BOND)=684.314 E(ANGL)=228.665 | | E(DIHE)=2816.030 E(IMPR)=44.268 E(VDW )=1842.556 E(ELEC)=-27488.602 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=87.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.711 grad(E)=0.780 E(BOND)=684.402 E(ANGL)=228.401 | | E(DIHE)=2816.007 E(IMPR)=44.303 E(VDW )=1844.752 E(ELEC)=-27491.528 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=87.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21783.746 grad(E)=0.643 E(BOND)=684.354 E(ANGL)=228.425 | | E(DIHE)=2816.010 E(IMPR)=44.182 E(VDW )=1844.386 E(ELEC)=-27491.045 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=87.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.761 grad(E)=0.454 E(BOND)=684.417 E(ANGL)=228.445 | | E(DIHE)=2815.971 E(IMPR)=44.123 E(VDW )=1845.696 E(ELEC)=-27493.305 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=87.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-21785.032 grad(E)=0.629 E(BOND)=684.681 E(ANGL)=228.594 | | E(DIHE)=2815.944 E(IMPR)=44.275 E(VDW )=1846.822 E(ELEC)=-27495.214 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=87.407 | | 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= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-21786.055 grad(E)=0.948 E(BOND)=684.879 E(ANGL)=228.979 | | E(DIHE)=2815.803 E(IMPR)=44.729 E(VDW )=1848.902 E(ELEC)=-27499.226 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=87.387 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-21786.083 grad(E)=0.811 E(BOND)=684.814 E(ANGL)=228.899 | | E(DIHE)=2815.821 E(IMPR)=44.566 E(VDW )=1848.604 E(ELEC)=-27498.662 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=87.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21786.990 grad(E)=0.742 E(BOND)=684.796 E(ANGL)=229.225 | | E(DIHE)=2815.734 E(IMPR)=44.543 E(VDW )=1850.397 E(ELEC)=-27501.590 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=87.363 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21787.008 grad(E)=0.648 E(BOND)=684.773 E(ANGL)=229.169 | | E(DIHE)=2815.744 E(IMPR)=44.469 E(VDW )=1850.179 E(ELEC)=-27501.239 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=87.366 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.854 grad(E)=0.456 E(BOND)=684.296 E(ANGL)=229.049 | | E(DIHE)=2815.692 E(IMPR)=44.315 E(VDW )=1851.201 E(ELEC)=-27502.253 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=87.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21788.039 grad(E)=0.627 E(BOND)=684.058 E(ANGL)=229.034 | | E(DIHE)=2815.660 E(IMPR)=44.427 E(VDW )=1851.962 E(ELEC)=-27502.993 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=87.324 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21788.732 grad(E)=0.867 E(BOND)=683.623 E(ANGL)=228.986 | | E(DIHE)=2815.595 E(IMPR)=44.638 E(VDW )=1853.643 E(ELEC)=-27504.943 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=87.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-21788.783 grad(E)=0.679 E(BOND)=683.673 E(ANGL)=228.970 | | E(DIHE)=2815.607 E(IMPR)=44.475 E(VDW )=1853.290 E(ELEC)=-27504.539 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=87.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21789.642 grad(E)=0.525 E(BOND)=683.642 E(ANGL)=229.134 | | E(DIHE)=2815.575 E(IMPR)=44.399 E(VDW )=1854.504 E(ELEC)=-27506.609 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=87.245 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21789.663 grad(E)=0.609 E(BOND)=683.666 E(ANGL)=229.183 | | E(DIHE)=2815.571 E(IMPR)=44.465 E(VDW )=1854.729 E(ELEC)=-27506.987 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=87.239 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21790.569 grad(E)=0.459 E(BOND)=683.979 E(ANGL)=229.482 | | E(DIHE)=2815.480 E(IMPR)=44.441 E(VDW )=1855.874 E(ELEC)=-27509.527 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=87.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21790.676 grad(E)=0.602 E(BOND)=684.231 E(ANGL)=229.689 | | E(DIHE)=2815.440 E(IMPR)=44.567 E(VDW )=1856.431 E(ELEC)=-27510.741 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=87.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21791.320 grad(E)=0.904 E(BOND)=684.558 E(ANGL)=229.888 | | E(DIHE)=2815.431 E(IMPR)=44.942 E(VDW )=1858.146 E(ELEC)=-27513.875 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=87.154 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21791.414 grad(E)=0.651 E(BOND)=684.422 E(ANGL)=229.804 | | E(DIHE)=2815.432 E(IMPR)=44.671 E(VDW )=1857.691 E(ELEC)=-27513.053 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=87.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21792.283 grad(E)=0.514 E(BOND)=684.535 E(ANGL)=229.589 | | E(DIHE)=2815.437 E(IMPR)=44.733 E(VDW )=1858.982 E(ELEC)=-27515.055 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=87.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21792.311 grad(E)=0.607 E(BOND)=684.604 E(ANGL)=229.572 | | E(DIHE)=2815.439 E(IMPR)=44.822 E(VDW )=1859.264 E(ELEC)=-27515.485 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=87.096 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.005 grad(E)=0.747 E(BOND)=684.996 E(ANGL)=229.268 | | E(DIHE)=2815.330 E(IMPR)=44.989 E(VDW )=1860.734 E(ELEC)=-27517.742 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=86.995 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21793.010 grad(E)=0.685 E(BOND)=684.952 E(ANGL)=229.286 | | E(DIHE)=2815.339 E(IMPR)=44.934 E(VDW )=1860.613 E(ELEC)=-27517.557 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=87.003 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.825 grad(E)=0.476 E(BOND)=685.504 E(ANGL)=229.161 | | E(DIHE)=2815.241 E(IMPR)=44.645 E(VDW )=1861.979 E(ELEC)=-27519.769 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=86.905 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21793.848 grad(E)=0.553 E(BOND)=685.649 E(ANGL)=229.160 | | E(DIHE)=2815.223 E(IMPR)=44.659 E(VDW )=1862.253 E(ELEC)=-27520.206 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=86.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21794.533 grad(E)=0.487 E(BOND)=685.927 E(ANGL)=229.323 | | E(DIHE)=2815.233 E(IMPR)=44.418 E(VDW )=1863.298 E(ELEC)=-27522.086 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=86.828 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21794.590 grad(E)=0.635 E(BOND)=686.082 E(ANGL)=229.415 | | E(DIHE)=2815.238 E(IMPR)=44.445 E(VDW )=1863.701 E(ELEC)=-27522.803 | | E(HARM)=0.000 E(CDIH)=2.527 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.190 grad(E)=0.676 E(BOND)=686.255 E(ANGL)=229.763 | | E(DIHE)=2815.281 E(IMPR)=44.319 E(VDW )=1865.187 E(ELEC)=-27525.210 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=86.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21795.213 grad(E)=0.563 E(BOND)=686.203 E(ANGL)=229.692 | | E(DIHE)=2815.273 E(IMPR)=44.265 E(VDW )=1864.947 E(ELEC)=-27524.825 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=86.757 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.941 grad(E)=0.388 E(BOND)=685.845 E(ANGL)=229.592 | | E(DIHE)=2815.267 E(IMPR)=44.184 E(VDW )=1865.871 E(ELEC)=-27525.894 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=86.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21796.124 grad(E)=0.525 E(BOND)=685.675 E(ANGL)=229.585 | | E(DIHE)=2815.267 E(IMPR)=44.310 E(VDW )=1866.632 E(ELEC)=-27526.760 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=86.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21797.054 grad(E)=0.453 E(BOND)=685.071 E(ANGL)=229.344 | | E(DIHE)=2815.170 E(IMPR)=44.289 E(VDW )=1867.970 E(ELEC)=-27528.163 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=86.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21797.093 grad(E)=0.546 E(BOND)=684.986 E(ANGL)=229.326 | | E(DIHE)=2815.148 E(IMPR)=44.353 E(VDW )=1868.310 E(ELEC)=-27528.512 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=86.797 | | 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= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-21797.612 grad(E)=0.988 E(BOND)=684.897 E(ANGL)=229.419 | | E(DIHE)=2815.156 E(IMPR)=44.913 E(VDW )=1869.930 E(ELEC)=-27531.292 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=86.920 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21797.754 grad(E)=0.658 E(BOND)=684.861 E(ANGL)=229.348 | | E(DIHE)=2815.152 E(IMPR)=44.546 E(VDW )=1869.411 E(ELEC)=-27530.413 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=86.880 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21798.421 grad(E)=0.519 E(BOND)=685.052 E(ANGL)=229.432 | | E(DIHE)=2815.156 E(IMPR)=44.565 E(VDW )=1870.473 E(ELEC)=-27532.512 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=86.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21798.421 grad(E)=0.523 E(BOND)=685.055 E(ANGL)=229.433 | | E(DIHE)=2815.156 E(IMPR)=44.568 E(VDW )=1870.481 E(ELEC)=-27532.527 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=86.995 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21798.986 grad(E)=0.415 E(BOND)=685.182 E(ANGL)=229.315 | | E(DIHE)=2815.132 E(IMPR)=44.452 E(VDW )=1871.164 E(ELEC)=-27533.761 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=87.086 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21799.097 grad(E)=0.584 E(BOND)=685.338 E(ANGL)=229.276 | | E(DIHE)=2815.119 E(IMPR)=44.521 E(VDW )=1871.635 E(ELEC)=-27534.599 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=87.149 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21799.659 grad(E)=0.642 E(BOND)=685.563 E(ANGL)=228.943 | | E(DIHE)=2815.047 E(IMPR)=44.473 E(VDW )=1872.773 E(ELEC)=-27536.294 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=87.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21799.675 grad(E)=0.544 E(BOND)=685.511 E(ANGL)=228.979 | | E(DIHE)=2815.057 E(IMPR)=44.418 E(VDW )=1872.607 E(ELEC)=-27536.051 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=87.281 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21800.282 grad(E)=0.443 E(BOND)=685.557 E(ANGL)=228.639 | | E(DIHE)=2814.978 E(IMPR)=44.388 E(VDW )=1873.498 E(ELEC)=-27537.235 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=87.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21800.319 grad(E)=0.550 E(BOND)=685.609 E(ANGL)=228.554 | | E(DIHE)=2814.955 E(IMPR)=44.465 E(VDW )=1873.784 E(ELEC)=-27537.609 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=87.400 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21800.875 grad(E)=0.618 E(BOND)=685.906 E(ANGL)=228.347 | | E(DIHE)=2814.955 E(IMPR)=44.602 E(VDW )=1874.987 E(ELEC)=-27539.605 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=87.465 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21800.886 grad(E)=0.541 E(BOND)=685.854 E(ANGL)=228.361 | | E(DIHE)=2814.954 E(IMPR)=44.537 E(VDW )=1874.841 E(ELEC)=-27539.365 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=87.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21801.499 grad(E)=0.437 E(BOND)=686.299 E(ANGL)=228.366 | | E(DIHE)=2814.966 E(IMPR)=44.657 E(VDW )=1875.876 E(ELEC)=-27541.561 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=87.453 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21801.510 grad(E)=0.495 E(BOND)=686.390 E(ANGL)=228.380 | | E(DIHE)=2814.969 E(IMPR)=44.722 E(VDW )=1876.039 E(ELEC)=-27541.904 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=87.453 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21802.126 grad(E)=0.471 E(BOND)=686.683 E(ANGL)=228.393 | | E(DIHE)=2814.953 E(IMPR)=44.748 E(VDW )=1877.071 E(ELEC)=-27543.833 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=87.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21802.148 grad(E)=0.564 E(BOND)=686.784 E(ANGL)=228.417 | | E(DIHE)=2814.951 E(IMPR)=44.812 E(VDW )=1877.312 E(ELEC)=-27544.277 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=87.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21802.521 grad(E)=0.803 E(BOND)=686.764 E(ANGL)=228.397 | | E(DIHE)=2814.911 E(IMPR)=44.923 E(VDW )=1878.563 E(ELEC)=-27545.862 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=87.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21802.599 grad(E)=0.546 E(BOND)=686.741 E(ANGL)=228.384 | | E(DIHE)=2814.922 E(IMPR)=44.757 E(VDW )=1878.193 E(ELEC)=-27545.399 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=87.325 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21803.178 grad(E)=0.364 E(BOND)=686.383 E(ANGL)=228.291 | | E(DIHE)=2814.889 E(IMPR)=44.597 E(VDW )=1879.001 E(ELEC)=-27546.081 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=87.282 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21803.301 grad(E)=0.466 E(BOND)=686.218 E(ANGL)=228.281 | | E(DIHE)=2814.870 E(IMPR)=44.608 E(VDW )=1879.587 E(ELEC)=-27546.566 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=87.252 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21803.900 grad(E)=0.444 E(BOND)=685.967 E(ANGL)=228.354 | | E(DIHE)=2814.857 E(IMPR)=44.551 E(VDW )=1880.433 E(ELEC)=-27547.780 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=87.245 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21803.920 grad(E)=0.527 E(BOND)=685.946 E(ANGL)=228.390 | | E(DIHE)=2814.855 E(IMPR)=44.589 E(VDW )=1880.621 E(ELEC)=-27548.045 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=87.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21804.263 grad(E)=0.747 E(BOND)=686.006 E(ANGL)=228.677 | | E(DIHE)=2814.719 E(IMPR)=44.815 E(VDW )=1881.538 E(ELEC)=-27549.792 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=87.246 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21804.348 grad(E)=0.492 E(BOND)=685.955 E(ANGL)=228.567 | | E(DIHE)=2814.760 E(IMPR)=44.614 E(VDW )=1881.252 E(ELEC)=-27549.254 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=87.245 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21804.858 grad(E)=0.349 E(BOND)=685.986 E(ANGL)=228.712 | | E(DIHE)=2814.618 E(IMPR)=44.654 E(VDW )=1881.758 E(ELEC)=-27550.334 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=87.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21804.978 grad(E)=0.462 E(BOND)=686.095 E(ANGL)=228.879 | | E(DIHE)=2814.510 E(IMPR)=44.805 E(VDW )=1882.157 E(ELEC)=-27551.170 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=87.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21805.524 grad(E)=0.526 E(BOND)=685.889 E(ANGL)=228.799 | | E(DIHE)=2814.485 E(IMPR)=44.953 E(VDW )=1882.797 E(ELEC)=-27552.090 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=87.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21805.525 grad(E)=0.510 E(BOND)=685.891 E(ANGL)=228.799 | | E(DIHE)=2814.486 E(IMPR)=44.939 E(VDW )=1882.777 E(ELEC)=-27552.063 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=87.164 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21805.856 grad(E)=0.702 E(BOND)=685.718 E(ANGL)=228.603 | | E(DIHE)=2814.553 E(IMPR)=45.077 E(VDW )=1883.321 E(ELEC)=-27552.687 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=87.093 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21805.916 grad(E)=0.485 E(BOND)=685.738 E(ANGL)=228.641 | | E(DIHE)=2814.533 E(IMPR)=44.934 E(VDW )=1883.166 E(ELEC)=-27552.511 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=87.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21806.350 grad(E)=0.363 E(BOND)=685.720 E(ANGL)=228.613 | | E(DIHE)=2814.552 E(IMPR)=44.849 E(VDW )=1883.531 E(ELEC)=-27553.150 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=87.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21806.391 grad(E)=0.457 E(BOND)=685.750 E(ANGL)=228.624 | | E(DIHE)=2814.562 E(IMPR)=44.887 E(VDW )=1883.685 E(ELEC)=-27553.414 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=87.013 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21806.793 grad(E)=0.523 E(BOND)=685.949 E(ANGL)=229.015 | | E(DIHE)=2814.532 E(IMPR)=44.925 E(VDW )=1884.180 E(ELEC)=-27554.808 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=86.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21806.795 grad(E)=0.489 E(BOND)=685.931 E(ANGL)=228.986 | | E(DIHE)=2814.534 E(IMPR)=44.904 E(VDW )=1884.148 E(ELEC)=-27554.716 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=86.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21807.282 grad(E)=0.361 E(BOND)=686.176 E(ANGL)=229.460 | | E(DIHE)=2814.526 E(IMPR)=44.763 E(VDW )=1884.627 E(ELEC)=-27556.108 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=86.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21807.302 grad(E)=0.429 E(BOND)=686.267 E(ANGL)=229.596 | | E(DIHE)=2814.525 E(IMPR)=44.779 E(VDW )=1884.749 E(ELEC)=-27556.458 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=86.704 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21807.683 grad(E)=0.490 E(BOND)=686.366 E(ANGL)=229.702 | | E(DIHE)=2814.491 E(IMPR)=44.774 E(VDW )=1885.195 E(ELEC)=-27557.292 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=86.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21807.683 grad(E)=0.496 E(BOND)=686.368 E(ANGL)=229.704 | | E(DIHE)=2814.490 E(IMPR)=44.777 E(VDW )=1885.200 E(ELEC)=-27557.302 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=86.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21808.120 grad(E)=0.359 E(BOND)=686.435 E(ANGL)=229.584 | | E(DIHE)=2814.486 E(IMPR)=44.733 E(VDW )=1885.561 E(ELEC)=-27557.888 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=86.446 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21808.129 grad(E)=0.411 E(BOND)=686.464 E(ANGL)=229.574 | | E(DIHE)=2814.486 E(IMPR)=44.761 E(VDW )=1885.625 E(ELEC)=-27557.990 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=86.427 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21808.539 grad(E)=0.326 E(BOND)=686.526 E(ANGL)=229.509 | | E(DIHE)=2814.471 E(IMPR)=44.770 E(VDW )=1885.881 E(ELEC)=-27558.624 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=86.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21808.625 grad(E)=0.455 E(BOND)=686.637 E(ANGL)=229.506 | | E(DIHE)=2814.464 E(IMPR)=44.858 E(VDW )=1886.068 E(ELEC)=-27559.074 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=86.367 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21808.847 grad(E)=0.777 E(BOND)=686.886 E(ANGL)=229.625 | | E(DIHE)=2814.386 E(IMPR)=45.178 E(VDW )=1886.517 E(ELEC)=-27560.363 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=86.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21808.944 grad(E)=0.479 E(BOND)=686.770 E(ANGL)=229.565 | | E(DIHE)=2814.413 E(IMPR)=44.939 E(VDW )=1886.355 E(ELEC)=-27559.906 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=86.362 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21809.352 grad(E)=0.326 E(BOND)=686.848 E(ANGL)=229.641 | | E(DIHE)=2814.342 E(IMPR)=44.974 E(VDW )=1886.684 E(ELEC)=-27560.768 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=86.373 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21809.386 grad(E)=0.399 E(BOND)=686.915 E(ANGL)=229.691 | | E(DIHE)=2814.317 E(IMPR)=45.046 E(VDW )=1886.813 E(ELEC)=-27561.097 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=86.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21809.793 grad(E)=0.293 E(BOND)=686.688 E(ANGL)=229.614 | | E(DIHE)=2814.244 E(IMPR)=45.037 E(VDW )=1887.114 E(ELEC)=-27561.446 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=86.401 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21809.845 grad(E)=0.380 E(BOND)=686.622 E(ANGL)=229.606 | | E(DIHE)=2814.212 E(IMPR)=45.098 E(VDW )=1887.268 E(ELEC)=-27561.621 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=86.413 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21810.267 grad(E)=0.436 E(BOND)=686.154 E(ANGL)=229.417 | | E(DIHE)=2814.157 E(IMPR)=45.228 E(VDW )=1887.599 E(ELEC)=-27561.839 | | E(HARM)=0.000 E(CDIH)=2.573 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21810.267 grad(E)=0.442 E(BOND)=686.148 E(ANGL)=229.416 | | E(DIHE)=2814.156 E(IMPR)=45.233 E(VDW )=1887.604 E(ELEC)=-27561.842 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | 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 | ------------------------------------------------------------------------------- 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= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.408 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.408 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.408 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.408 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.944 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.234 E(NOE)= 2.737 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.852 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.526 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.226 E(NOE)= 2.543 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.278 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.288 E(NOE)= 4.144 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.977 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.277 E(NOE)= 3.832 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.388 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.218 E(NOE)= 2.376 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.573 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.223 E(NOE)= 2.496 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.408 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.942 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.142 E(NOE)= 1.015 ========== 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)= 0.565 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.248 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.997 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.137 E(NOE)= 0.933 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.759 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.944 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.234 E(NOE)= 2.737 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.206 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.132 E(NOE)= 0.875 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.628 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.178 E(NOE)= 1.581 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.852 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.225 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.115 E(NOE)= 0.667 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.591 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.141 E(NOE)= 1.001 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.526 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.226 E(NOE)= 2.543 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.824 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.124 E(NOE)= 0.766 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.558 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.449 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.179 E(NOE)= 1.608 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.743 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.193 E(NOE)= 1.866 ========== spectrum 1 restraint 198 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.250 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.312 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.142 E(NOE)= 1.003 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.751 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.278 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.288 E(NOE)= 4.144 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.757 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.117 E(NOE)= 0.680 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.230 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.899 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.189 E(NOE)= 1.786 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.977 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.277 E(NOE)= 3.832 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.714 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.164 E(NOE)= 1.343 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.577 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.549 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.471 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.111 E(NOE)= 0.618 ========== 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)= 0.779 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.470 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.170 E(NOE)= 1.442 ========== 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)= 0.613 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.626 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.146 E(NOE)= 1.059 ========== 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)= 1.325 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.417 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.177 E(NOE)= 1.560 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.388 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.218 E(NOE)= 2.376 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.548 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.128 E(NOE)= 0.825 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.573 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.223 E(NOE)= 2.496 ========== spectrum 1 restraint 1390 ========== set-i-atoms 104 LEU HB1 104 LEU HB2 set-j-atoms 122 HIS HD2 R= 5.626 NOE= 0.00 (- 0.00/+ 5.51) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.408 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.257 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.157 E(NOE)= 1.230 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 41 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 41 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 41.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.343179E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.478 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.477842 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186518E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 0.000000E+00 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 25 HN | 25 N | 25 CA ) 113.009 119.237 -6.228 0.591 50.000 ( 30 HN | 30 N | 30 CA ) 113.980 119.237 -5.257 0.421 50.000 ( 31 HN | 31 N | 31 CA ) 112.916 119.237 -6.320 0.608 50.000 ( 31 CA | 31 CB | 31 HB2 ) 104.046 109.283 -5.238 0.418 50.000 ( 30 C | 31 N | 31 HN ) 124.474 119.249 5.225 0.416 50.000 ( 37 CB | 37 OG | 37 HG ) 103.272 109.497 -6.225 0.590 50.000 ( 38 HN | 38 N | 38 CA ) 113.647 119.237 -5.590 0.476 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.439 108.724 -7.285 0.808 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.808 108.724 6.084 0.564 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.005 108.693 5.312 0.430 50.000 ( 63 CB | 63 CG | 63 HG ) 97.250 109.249 -11.998 2.193 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.129 108.128 6.001 0.548 50.000 ( 74 N | 74 CA | 74 HA ) 115.300 108.051 7.249 0.800 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.429 108.724 -11.295 1.943 50.000 ( 80 HN | 80 N | 80 CA ) 114.086 119.237 -5.151 0.404 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 114.553 109.469 5.083 0.394 50.000 ( 100 N | 100 CA | 100 HA ) 102.615 108.051 -5.436 0.450 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.629 109.283 -5.654 0.487 50.000 ( 111 CG | 111 CD | 111 HD1 ) 103.687 108.724 -5.036 0.386 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.623 109.283 -7.660 0.894 50.000 ( 123 CB | 123 CG | 123 HG ) 101.112 109.249 -8.137 1.008 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.050 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04986 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 14 CA | 14 C | 15 N | 15 CA ) -172.284 180.000 -7.716 1.814 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.671 180.000 -5.329 0.865 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.044 180.000 -5.956 1.080 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.455 180.000 -5.545 0.937 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.870 180.000 -6.130 1.145 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.577 180.000 5.423 0.896 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.794 180.000 -5.206 0.826 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.025 180.000 5.975 1.087 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -172.838 180.000 -7.162 1.563 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.013 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.01279 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5905 SELRPN: 1960 atoms have been selected out of 5905 SELRPN: 1960 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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 5905 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11835 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21953.273 grad(E)=2.472 E(BOND)=686.148 E(ANGL)=130.031 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1887.604 E(ELEC)=-27561.842 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.2903 ----------------------- | Etotal =2386.691 grad(E)=106.809 E(BOND)=9240.949 E(ANGL)=16151.247 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=2205.240 E(ELEC)=-28115.531 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-21953.372 grad(E)=2.474 E(BOND)=686.764 E(ANGL)=130.380 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1887.507 E(ELEC)=-27562.810 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21953.538 grad(E)=2.472 E(BOND)=686.955 E(ANGL)=130.230 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1887.392 E(ELEC)=-27562.902 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-21953.659 grad(E)=2.477 E(BOND)=687.436 E(ANGL)=130.002 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1887.190 E(ELEC)=-27563.072 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21954.135 grad(E)=2.473 E(BOND)=687.520 E(ANGL)=129.933 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1886.794 E(ELEC)=-27563.168 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0014 ----------------------- | Etotal =-21954.496 grad(E)=2.480 E(BOND)=688.053 E(ANGL)=129.856 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1886.142 E(ELEC)=-27563.334 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-21954.733 grad(E)=2.519 E(BOND)=687.924 E(ANGL)=131.581 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1885.260 E(ELEC)=-27564.286 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0007 ----------------------- | Etotal =-21954.984 grad(E)=2.484 E(BOND)=687.803 E(ANGL)=130.728 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1885.591 E(ELEC)=-27563.892 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-21954.853 grad(E)=2.506 E(BOND)=685.261 E(ANGL)=129.619 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1884.805 E(ELEC)=-27559.323 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-21955.199 grad(E)=2.471 E(BOND)=686.583 E(ANGL)=130.079 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1885.232 E(ELEC)=-27561.879 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-21955.269 grad(E)=2.471 E(BOND)=686.454 E(ANGL)=130.044 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1885.115 E(ELEC)=-27561.669 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0029 ----------------------- | Etotal =-21955.762 grad(E)=2.475 E(BOND)=685.355 E(ANGL)=129.767 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1884.090 E(ELEC)=-27559.760 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0042 ----------------------- | Etotal =-21956.034 grad(E)=2.498 E(BOND)=683.947 E(ANGL)=129.472 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1882.661 E(ELEC)=-27556.900 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-21956.203 grad(E)=2.515 E(BOND)=686.573 E(ANGL)=131.967 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1880.762 E(ELEC)=-27560.292 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-21956.499 grad(E)=2.477 E(BOND)=685.318 E(ANGL)=130.631 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1881.567 E(ELEC)=-27558.802 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21956.680 grad(E)=2.471 E(BOND)=685.534 E(ANGL)=130.292 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1881.276 E(ELEC)=-27558.569 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-21956.710 grad(E)=2.471 E(BOND)=685.730 E(ANGL)=130.096 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1881.104 E(ELEC)=-27558.427 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-21956.817 grad(E)=2.471 E(BOND)=686.409 E(ANGL)=130.062 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1880.960 E(ELEC)=-27559.034 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0035 ----------------------- | Etotal =-21957.112 grad(E)=2.490 E(BOND)=690.683 E(ANGL)=129.999 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1880.119 E(ELEC)=-27562.700 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21957.578 grad(E)=2.477 E(BOND)=693.734 E(ANGL)=129.623 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1879.054 E(ELEC)=-27564.775 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21957.590 grad(E)=2.480 E(BOND)=694.335 E(ANGL)=129.591 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1878.861 E(ELEC)=-27565.164 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-21957.933 grad(E)=2.473 E(BOND)=691.728 E(ANGL)=129.466 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1878.107 E(ELEC)=-27562.021 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-21958.000 grad(E)=2.475 E(BOND)=690.074 E(ANGL)=129.412 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1877.610 E(ELEC)=-27559.882 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-21958.217 grad(E)=2.472 E(BOND)=684.992 E(ANGL)=130.719 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1876.801 E(ELEC)=-27555.515 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-21958.219 grad(E)=2.472 E(BOND)=685.412 E(ANGL)=130.602 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1876.869 E(ELEC)=-27555.888 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0008 ----------------------- | Etotal =-21958.267 grad(E)=2.480 E(BOND)=682.240 E(ANGL)=129.687 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1876.386 E(ELEC)=-27551.365 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0003 ----------------------- | Etotal =-21958.290 grad(E)=2.472 E(BOND)=683.390 E(ANGL)=129.992 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1876.562 E(ELEC)=-27553.021 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-21958.424 grad(E)=2.472 E(BOND)=683.333 E(ANGL)=129.987 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1876.313 E(ELEC)=-27552.844 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0032 ----------------------- | Etotal =-21958.940 grad(E)=2.482 E(BOND)=683.244 E(ANGL)=130.018 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1874.382 E(ELEC)=-27551.371 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0011 ----------------------- | Etotal =-21959.336 grad(E)=2.482 E(BOND)=687.585 E(ANGL)=131.602 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1872.773 E(ELEC)=-27556.082 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0003 ----------------------- | Etotal =-21959.408 grad(E)=2.474 E(BOND)=686.245 E(ANGL)=131.122 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1873.204 E(ELEC)=-27554.766 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-21959.265 grad(E)=2.500 E(BOND)=683.943 E(ANGL)=128.030 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1872.513 E(ELEC)=-27548.537 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-21959.490 grad(E)=2.470 E(BOND)=685.345 E(ANGL)=129.859 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1872.941 E(ELEC)=-27552.421 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21959.542 grad(E)=2.470 E(BOND)=685.662 E(ANGL)=129.818 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1872.851 E(ELEC)=-27552.660 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0026 ----------------------- | Etotal =-21959.856 grad(E)=2.472 E(BOND)=688.633 E(ANGL)=129.473 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1872.055 E(ELEC)=-27554.803 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0016 ----------------------- | Etotal =-21959.906 grad(E)=2.477 E(BOND)=690.485 E(ANGL)=129.286 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1871.599 E(ELEC)=-27556.062 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-21960.159 grad(E)=2.496 E(BOND)=692.304 E(ANGL)=131.672 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1870.222 E(ELEC)=-27559.144 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-21960.205 grad(E)=2.482 E(BOND)=691.749 E(ANGL)=130.941 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1870.600 E(ELEC)=-27558.282 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21960.506 grad(E)=2.473 E(BOND)=687.395 E(ANGL)=129.800 | | E(DIHE)=2814.156 E(IMPR)=1.612 E(VDW )=1869.482 E(ELEC)=-27551.969 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | 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 | ------------------------------------------------------------------------------- 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 5905 X-PLOR> vector do (refx=x) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14983 exclusions, 5043 interactions(1-4) and 9940 GB exclusions NBONDS: found 810574 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 =-24211.831 grad(E)=2.243 E(BOND)=687.395 E(ANGL)=129.800 | | E(DIHE)=562.831 E(IMPR)=1.612 E(VDW )=1869.482 E(ELEC)=-27551.969 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=86.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24220.946 grad(E)=1.891 E(BOND)=683.937 E(ANGL)=130.229 | | E(DIHE)=563.028 E(IMPR)=1.708 E(VDW )=1867.895 E(ELEC)=-27555.802 | | E(HARM)=0.011 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=86.195 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24240.421 grad(E)=2.299 E(BOND)=681.966 E(ANGL)=137.819 | | E(DIHE)=564.075 E(IMPR)=2.333 E(VDW )=1860.821 E(ELEC)=-27573.694 | | E(HARM)=0.342 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=85.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24268.869 grad(E)=1.815 E(BOND)=674.627 E(ANGL)=153.605 | | E(DIHE)=564.350 E(IMPR)=4.168 E(VDW )=1852.629 E(ELEC)=-27600.832 | | E(HARM)=1.509 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=78.536 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24268.869 grad(E)=1.809 E(BOND)=674.589 E(ANGL)=153.536 | | E(DIHE)=564.349 E(IMPR)=4.161 E(VDW )=1852.653 E(ELEC)=-27600.745 | | E(HARM)=1.504 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=78.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24292.597 grad(E)=1.484 E(BOND)=671.930 E(ANGL)=158.712 | | E(DIHE)=565.192 E(IMPR)=6.326 E(VDW )=1842.673 E(ELEC)=-27616.283 | | E(HARM)=2.814 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=73.967 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24296.824 grad(E)=2.119 E(BOND)=676.704 E(ANGL)=164.638 | | E(DIHE)=565.807 E(IMPR)=8.074 E(VDW )=1836.861 E(ELEC)=-27626.139 | | E(HARM)=4.007 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=71.240 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24311.487 grad(E)=2.215 E(BOND)=679.809 E(ANGL)=177.764 | | E(DIHE)=566.850 E(IMPR)=14.071 E(VDW )=1820.791 E(ELEC)=-27649.926 | | E(HARM)=8.356 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=67.094 | | 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= -0.0002 ----------------------- | Etotal =-24316.058 grad(E)=1.384 E(BOND)=672.713 E(ANGL)=172.087 | | E(DIHE)=566.479 E(IMPR)=11.897 E(VDW )=1825.641 E(ELEC)=-27642.261 | | E(HARM)=6.703 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=68.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24327.401 grad(E)=1.051 E(BOND)=671.663 E(ANGL)=170.235 | | E(DIHE)=566.735 E(IMPR)=13.374 E(VDW )=1822.982 E(ELEC)=-27648.850 | | E(HARM)=7.724 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=67.317 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24329.576 grad(E)=1.459 E(BOND)=674.292 E(ANGL)=170.185 | | E(DIHE)=566.925 E(IMPR)=14.461 E(VDW )=1821.316 E(ELEC)=-27653.313 | | E(HARM)=8.535 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=66.647 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24337.409 grad(E)=1.699 E(BOND)=678.176 E(ANGL)=168.895 | | E(DIHE)=567.604 E(IMPR)=17.252 E(VDW )=1819.259 E(ELEC)=-27666.679 | | E(HARM)=10.748 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=65.401 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24339.100 grad(E)=1.141 E(BOND)=674.314 E(ANGL)=168.390 | | E(DIHE)=567.392 E(IMPR)=16.378 E(VDW )=1819.783 E(ELEC)=-27662.708 | | E(HARM)=10.014 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=65.747 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24347.477 grad(E)=0.902 E(BOND)=672.555 E(ANGL)=168.118 | | E(DIHE)=567.463 E(IMPR)=17.376 E(VDW )=1820.111 E(ELEC)=-27670.636 | | E(HARM)=11.029 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=65.532 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-24349.334 grad(E)=1.280 E(BOND)=673.819 E(ANGL)=168.930 | | E(DIHE)=567.530 E(IMPR)=18.158 E(VDW )=1820.484 E(ELEC)=-27676.474 | | E(HARM)=11.886 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=65.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24356.710 grad(E)=1.364 E(BOND)=671.842 E(ANGL)=169.498 | | E(DIHE)=567.900 E(IMPR)=19.960 E(VDW )=1822.291 E(ELEC)=-27689.174 | | E(HARM)=14.361 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=65.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24357.326 grad(E)=1.028 E(BOND)=670.682 E(ANGL)=168.966 | | E(DIHE)=567.814 E(IMPR)=19.548 E(VDW )=1821.836 E(ELEC)=-27686.413 | | E(HARM)=13.770 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=65.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24364.461 grad(E)=0.796 E(BOND)=669.140 E(ANGL)=168.612 | | E(DIHE)=567.933 E(IMPR)=20.412 E(VDW )=1821.887 E(ELEC)=-27694.186 | | E(HARM)=15.251 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=65.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-24365.822 grad(E)=1.114 E(BOND)=670.230 E(ANGL)=169.113 | | E(DIHE)=568.021 E(IMPR)=21.024 E(VDW )=1822.030 E(ELEC)=-27699.336 | | E(HARM)=16.339 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=65.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24371.177 grad(E)=1.460 E(BOND)=672.616 E(ANGL)=171.882 | | E(DIHE)=568.459 E(IMPR)=22.781 E(VDW )=1819.732 E(ELEC)=-27713.313 | | E(HARM)=19.568 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=64.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24372.024 grad(E)=1.018 E(BOND)=670.377 E(ANGL)=170.725 | | E(DIHE)=568.334 E(IMPR)=22.286 E(VDW )=1820.301 E(ELEC)=-27709.536 | | E(HARM)=18.637 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=64.861 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24379.076 grad(E)=0.777 E(BOND)=669.067 E(ANGL)=173.404 | | E(DIHE)=568.625 E(IMPR)=23.305 E(VDW )=1817.142 E(ELEC)=-27717.504 | | E(HARM)=20.856 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=64.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24380.187 grad(E)=1.069 E(BOND)=670.021 E(ANGL)=175.702 | | E(DIHE)=568.803 E(IMPR)=23.931 E(VDW )=1815.411 E(ELEC)=-27722.130 | | E(HARM)=22.263 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=64.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24386.473 grad(E)=1.215 E(BOND)=669.861 E(ANGL)=181.068 | | E(DIHE)=569.451 E(IMPR)=25.605 E(VDW )=1809.727 E(ELEC)=-27733.974 | | E(HARM)=26.396 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=64.376 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24386.808 grad(E)=0.974 E(BOND)=668.858 E(ANGL)=179.791 | | E(DIHE)=569.328 E(IMPR)=25.282 E(VDW )=1810.729 E(ELEC)=-27731.790 | | E(HARM)=25.583 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=64.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24392.459 grad(E)=0.889 E(BOND)=668.302 E(ANGL)=182.248 | | E(DIHE)=569.969 E(IMPR)=26.446 E(VDW )=1806.900 E(ELEC)=-27740.080 | | E(HARM)=28.616 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=64.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24392.462 grad(E)=0.908 E(BOND)=668.369 E(ANGL)=182.328 | | E(DIHE)=569.983 E(IMPR)=26.474 E(VDW )=1806.817 E(ELEC)=-27740.266 | | E(HARM)=28.688 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=64.178 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-24397.301 grad(E)=0.789 E(BOND)=666.817 E(ANGL)=185.195 | | E(DIHE)=570.582 E(IMPR)=27.507 E(VDW )=1804.307 E(ELEC)=-27748.387 | | E(HARM)=31.548 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=64.085 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24397.301 grad(E)=0.781 E(BOND)=666.800 E(ANGL)=185.159 | | E(DIHE)=570.576 E(IMPR)=27.497 E(VDW )=1804.330 E(ELEC)=-27748.308 | | E(HARM)=31.519 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=64.085 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24401.120 grad(E)=0.758 E(BOND)=666.563 E(ANGL)=186.543 | | E(DIHE)=570.986 E(IMPR)=28.123 E(VDW )=1803.272 E(ELEC)=-27754.970 | | E(HARM)=33.503 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=63.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-24401.140 grad(E)=0.814 E(BOND)=666.732 E(ANGL)=186.709 | | E(DIHE)=571.018 E(IMPR)=28.174 E(VDW )=1803.195 E(ELEC)=-27755.488 | | E(HARM)=33.664 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=63.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24405.031 grad(E)=0.701 E(BOND)=666.654 E(ANGL)=187.422 | | E(DIHE)=571.492 E(IMPR)=28.707 E(VDW )=1802.503 E(ELEC)=-27761.758 | | E(HARM)=35.734 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=63.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24405.032 grad(E)=0.710 E(BOND)=666.687 E(ANGL)=187.445 | | E(DIHE)=571.499 E(IMPR)=28.716 E(VDW )=1802.494 E(ELEC)=-27761.849 | | E(HARM)=35.766 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=63.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24408.416 grad(E)=0.672 E(BOND)=666.488 E(ANGL)=187.321 | | E(DIHE)=571.841 E(IMPR)=29.102 E(VDW )=1801.918 E(ELEC)=-27766.179 | | E(HARM)=37.261 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=62.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24408.479 grad(E)=0.768 E(BOND)=666.753 E(ANGL)=187.401 | | E(DIHE)=571.896 E(IMPR)=29.167 E(VDW )=1801.839 E(ELEC)=-27766.856 | | E(HARM)=37.508 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=62.838 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24411.756 grad(E)=0.687 E(BOND)=666.361 E(ANGL)=188.344 | | E(DIHE)=572.206 E(IMPR)=29.713 E(VDW )=1800.652 E(ELEC)=-27771.969 | | E(HARM)=39.376 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=62.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24411.764 grad(E)=0.654 E(BOND)=666.273 E(ANGL)=188.266 | | E(DIHE)=572.191 E(IMPR)=29.685 E(VDW )=1800.703 E(ELEC)=-27771.729 | | E(HARM)=39.284 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=62.434 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24414.534 grad(E)=0.597 E(BOND)=665.519 E(ANGL)=188.604 | | E(DIHE)=572.583 E(IMPR)=30.066 E(VDW )=1799.356 E(ELEC)=-27774.232 | | E(HARM)=40.569 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=62.088 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24414.613 grad(E)=0.704 E(BOND)=665.668 E(ANGL)=188.769 | | E(DIHE)=572.663 E(IMPR)=30.147 E(VDW )=1799.097 E(ELEC)=-27774.734 | | E(HARM)=40.839 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=62.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24417.230 grad(E)=0.651 E(BOND)=665.062 E(ANGL)=189.472 | | E(DIHE)=573.036 E(IMPR)=30.556 E(VDW )=1796.882 E(ELEC)=-27777.184 | | E(HARM)=42.283 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=61.681 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24459.513 grad(E)=0.698 E(BOND)=665.062 E(ANGL)=189.472 | | E(DIHE)=573.036 E(IMPR)=30.556 E(VDW )=1796.882 E(ELEC)=-27777.184 | | E(HARM)=0.000 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=61.681 | | 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= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-24455.082 grad(E)=1.994 E(BOND)=670.344 E(ANGL)=192.062 | | E(DIHE)=573.245 E(IMPR)=31.448 E(VDW )=1795.248 E(ELEC)=-27780.729 | | E(HARM)=0.086 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=62.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24461.178 grad(E)=0.562 E(BOND)=664.328 E(ANGL)=189.966 | | E(DIHE)=573.103 E(IMPR)=30.851 E(VDW )=1796.312 E(ELEC)=-27778.386 | | E(HARM)=0.010 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=61.813 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24462.747 grad(E)=0.392 E(BOND)=664.037 E(ANGL)=190.476 | | E(DIHE)=573.188 E(IMPR)=31.318 E(VDW )=1795.776 E(ELEC)=-27780.398 | | E(HARM)=0.034 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=61.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24463.115 grad(E)=0.535 E(BOND)=664.243 E(ANGL)=191.065 | | E(DIHE)=573.255 E(IMPR)=31.684 E(VDW )=1795.376 E(ELEC)=-27781.943 | | E(HARM)=0.067 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=61.854 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24465.254 grad(E)=0.527 E(BOND)=664.231 E(ANGL)=193.040 | | E(DIHE)=573.516 E(IMPR)=32.715 E(VDW )=1793.948 E(ELEC)=-27785.636 | | E(HARM)=0.184 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=61.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-24465.361 grad(E)=0.646 E(BOND)=664.484 E(ANGL)=193.688 | | E(DIHE)=573.588 E(IMPR)=33.000 E(VDW )=1793.575 E(ELEC)=-27786.636 | | E(HARM)=0.230 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=61.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24467.855 grad(E)=0.549 E(BOND)=663.807 E(ANGL)=197.525 | | E(DIHE)=574.072 E(IMPR)=34.561 E(VDW )=1791.217 E(ELEC)=-27792.505 | | E(HARM)=0.538 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=61.804 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24467.887 grad(E)=0.611 E(BOND)=663.887 E(ANGL)=198.069 | | E(DIHE)=574.134 E(IMPR)=34.761 E(VDW )=1790.932 E(ELEC)=-27793.241 | | E(HARM)=0.588 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=61.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24470.472 grad(E)=0.551 E(BOND)=663.763 E(ANGL)=201.835 | | E(DIHE)=574.557 E(IMPR)=36.378 E(VDW )=1789.074 E(ELEC)=-27799.793 | | E(HARM)=1.084 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=61.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24470.532 grad(E)=0.638 E(BOND)=663.982 E(ANGL)=202.580 | | E(DIHE)=574.633 E(IMPR)=36.670 E(VDW )=1788.762 E(ELEC)=-27800.946 | | E(HARM)=1.191 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=61.643 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24472.888 grad(E)=0.668 E(BOND)=663.852 E(ANGL)=205.400 | | E(DIHE)=575.214 E(IMPR)=38.654 E(VDW )=1787.324 E(ELEC)=-27807.764 | | E(HARM)=2.051 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=61.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24472.914 grad(E)=0.604 E(BOND)=663.730 E(ANGL)=205.086 | | E(DIHE)=575.159 E(IMPR)=38.464 E(VDW )=1787.450 E(ELEC)=-27807.126 | | E(HARM)=1.958 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=61.065 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24475.396 grad(E)=0.558 E(BOND)=664.246 E(ANGL)=207.144 | | E(DIHE)=575.557 E(IMPR)=39.764 E(VDW )=1787.011 E(ELEC)=-27813.469 | | E(HARM)=2.814 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=60.605 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24475.465 grad(E)=0.647 E(BOND)=664.561 E(ANGL)=207.638 | | E(DIHE)=575.635 E(IMPR)=40.022 E(VDW )=1786.940 E(ELEC)=-27814.699 | | E(HARM)=3.004 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=60.518 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24477.727 grad(E)=0.685 E(BOND)=664.698 E(ANGL)=208.769 | | E(DIHE)=576.045 E(IMPR)=41.355 E(VDW )=1787.213 E(ELEC)=-27821.152 | | E(HARM)=4.263 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=60.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24477.759 grad(E)=0.610 E(BOND)=664.510 E(ANGL)=208.600 | | E(DIHE)=576.002 E(IMPR)=41.213 E(VDW )=1787.177 E(ELEC)=-27820.477 | | E(HARM)=4.118 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=60.087 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24480.216 grad(E)=0.531 E(BOND)=664.511 E(ANGL)=208.827 | | E(DIHE)=576.380 E(IMPR)=41.944 E(VDW )=1787.586 E(ELEC)=-27825.350 | | E(HARM)=5.221 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=59.690 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24480.345 grad(E)=0.657 E(BOND)=664.869 E(ANGL)=209.012 | | E(DIHE)=576.490 E(IMPR)=42.160 E(VDW )=1787.722 E(ELEC)=-27826.754 | | E(HARM)=5.572 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=59.581 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24482.951 grad(E)=0.634 E(BOND)=664.795 E(ANGL)=208.581 | | E(DIHE)=576.907 E(IMPR)=42.864 E(VDW )=1788.343 E(ELEC)=-27832.357 | | E(HARM)=7.219 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=59.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24482.951 grad(E)=0.635 E(BOND)=664.795 E(ANGL)=208.581 | | E(DIHE)=576.907 E(IMPR)=42.864 E(VDW )=1788.343 E(ELEC)=-27832.361 | | E(HARM)=7.220 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=59.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24485.696 grad(E)=0.574 E(BOND)=663.917 E(ANGL)=208.669 | | E(DIHE)=577.339 E(IMPR)=43.224 E(VDW )=1788.345 E(ELEC)=-27836.828 | | E(HARM)=8.956 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=59.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24485.749 grad(E)=0.658 E(BOND)=664.009 E(ANGL)=208.771 | | E(DIHE)=577.410 E(IMPR)=43.287 E(VDW )=1788.357 E(ELEC)=-27837.546 | | E(HARM)=9.259 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=59.475 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24488.303 grad(E)=0.667 E(BOND)=664.634 E(ANGL)=209.687 | | E(DIHE)=578.055 E(IMPR)=43.451 E(VDW )=1787.226 E(ELEC)=-27843.346 | | E(HARM)=11.515 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=59.532 | | 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= -0.0001 ----------------------- | Etotal =-24488.317 grad(E)=0.624 E(BOND)=664.474 E(ANGL)=209.584 | | E(DIHE)=578.010 E(IMPR)=43.437 E(VDW )=1787.299 E(ELEC)=-27842.940 | | E(HARM)=11.345 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=59.527 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24490.553 grad(E)=0.612 E(BOND)=664.510 E(ANGL)=210.556 | | E(DIHE)=578.494 E(IMPR)=43.636 E(VDW )=1785.157 E(ELEC)=-27846.907 | | E(HARM)=13.389 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=59.758 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24490.557 grad(E)=0.586 E(BOND)=664.448 E(ANGL)=210.496 | | E(DIHE)=578.473 E(IMPR)=43.626 E(VDW )=1785.243 E(ELEC)=-27846.741 | | E(HARM)=13.299 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=59.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-24492.458 grad(E)=0.469 E(BOND)=664.197 E(ANGL)=211.762 | | E(DIHE)=579.000 E(IMPR)=43.760 E(VDW )=1783.034 E(ELEC)=-27850.015 | | E(HARM)=15.097 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=59.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24492.460 grad(E)=0.453 E(BOND)=664.164 E(ANGL)=211.703 | | E(DIHE)=578.981 E(IMPR)=43.755 E(VDW )=1783.107 E(ELEC)=-27849.903 | | E(HARM)=15.032 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=59.837 | | 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 810658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24493.516 grad(E)=0.462 E(BOND)=663.394 E(ANGL)=212.600 | | E(DIHE)=579.265 E(IMPR)=43.922 E(VDW )=1781.551 E(ELEC)=-27851.150 | | E(HARM)=16.044 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=59.847 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24493.520 grad(E)=0.435 E(BOND)=663.396 E(ANGL)=212.534 | | E(DIHE)=579.248 E(IMPR)=43.911 E(VDW )=1781.640 E(ELEC)=-27851.078 | | E(HARM)=15.984 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=59.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24494.551 grad(E)=0.335 E(BOND)=662.692 E(ANGL)=214.159 | | E(DIHE)=579.485 E(IMPR)=44.109 E(VDW )=1780.147 E(ELEC)=-27852.820 | | E(HARM)=16.829 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=59.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24494.553 grad(E)=0.350 E(BOND)=662.684 E(ANGL)=214.251 | | E(DIHE)=579.497 E(IMPR)=44.119 E(VDW )=1780.074 E(ELEC)=-27852.906 | | E(HARM)=16.872 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=59.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24495.326 grad(E)=0.356 E(BOND)=662.339 E(ANGL)=214.988 | | E(DIHE)=579.716 E(IMPR)=44.333 E(VDW )=1779.393 E(ELEC)=-27854.201 | | E(HARM)=17.359 E(CDIH)=1.002 E(NCS )=0.000 E(NOE )=59.745 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24495.350 grad(E)=0.420 E(BOND)=662.352 E(ANGL)=215.169 | | E(DIHE)=579.762 E(IMPR)=44.379 E(VDW )=1779.253 E(ELEC)=-27854.473 | | E(HARM)=17.465 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=59.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24496.345 grad(E)=0.316 E(BOND)=661.799 E(ANGL)=215.857 | | E(DIHE)=579.983 E(IMPR)=44.705 E(VDW )=1778.434 E(ELEC)=-27855.827 | | E(HARM)=18.036 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=59.704 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-24496.405 grad(E)=0.391 E(BOND)=661.765 E(ANGL)=216.133 | | E(DIHE)=580.053 E(IMPR)=44.812 E(VDW )=1778.188 E(ELEC)=-27856.250 | | E(HARM)=18.223 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=59.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24497.196 grad(E)=0.437 E(BOND)=662.291 E(ANGL)=215.624 | | E(DIHE)=580.353 E(IMPR)=45.248 E(VDW )=1777.230 E(ELEC)=-27857.690 | | E(HARM)=18.846 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=59.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24497.208 grad(E)=0.389 E(BOND)=662.173 E(ANGL)=215.660 | | E(DIHE)=580.320 E(IMPR)=45.198 E(VDW )=1777.333 E(ELEC)=-27857.531 | | E(HARM)=18.774 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=59.771 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24497.964 grad(E)=0.339 E(BOND)=663.161 E(ANGL)=214.002 | | E(DIHE)=580.571 E(IMPR)=45.544 E(VDW )=1776.737 E(ELEC)=-27858.009 | | E(HARM)=19.273 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=59.758 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23191 32.35605 21.95303 velocity [A/ps] : -0.01390 0.00351 0.02026 ang. mom. [amu A/ps] :-181806.02444 224901.47555-109641.77010 kin. ener. [Kcal/mol] : 0.21725 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23191 32.35605 21.95303 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22749.667 E(kin)=1767.570 temperature=100.421 | | Etotal =-24517.237 grad(E)=0.368 E(BOND)=663.161 E(ANGL)=214.002 | | E(DIHE)=580.571 E(IMPR)=45.544 E(VDW )=1776.737 E(ELEC)=-27858.009 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=59.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20687.408 E(kin)=1448.814 temperature=82.312 | | Etotal =-22136.222 grad(E)=16.485 E(BOND)=1305.357 E(ANGL)=662.404 | | E(DIHE)=604.262 E(IMPR)=69.791 E(VDW )=1771.038 E(ELEC)=-27043.313 | | E(HARM)=424.519 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=64.907 | | 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)=-21554.264 E(kin)=1423.125 temperature=80.852 | | Etotal =-22977.389 grad(E)=12.917 E(BOND)=1011.963 E(ANGL)=514.428 | | E(DIHE)=589.465 E(IMPR)=59.521 E(VDW )=1823.283 E(ELEC)=-27399.627 | | E(HARM)=354.365 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=65.950 | | 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)=660.209 E(kin)=181.075 temperature=10.287 | | Etotal =579.822 grad(E)=2.546 E(BOND)=109.544 E(ANGL)=104.768 | | E(DIHE)=6.000 E(IMPR)=7.712 E(VDW )=49.930 E(ELEC)=310.899 | | E(HARM)=148.160 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=2.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20982.347 E(kin)=1811.819 temperature=102.935 | | Etotal =-22794.167 grad(E)=15.233 E(BOND)=1019.529 E(ANGL)=613.075 | | E(DIHE)=617.561 E(IMPR)=61.313 E(VDW )=1874.818 E(ELEC)=-27426.110 | | E(HARM)=380.775 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=61.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20761.451 E(kin)=1822.482 temperature=103.541 | | Etotal =-22583.932 grad(E)=14.736 E(BOND)=1090.101 E(ANGL)=595.804 | | E(DIHE)=611.231 E(IMPR)=70.161 E(VDW )=1802.049 E(ELEC)=-27242.845 | | E(HARM)=421.741 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=64.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.383 E(kin)=153.860 temperature=8.741 | | Etotal =212.292 grad(E)=1.797 E(BOND)=103.696 E(ANGL)=80.293 | | E(DIHE)=4.388 E(IMPR)=4.215 E(VDW )=37.226 E(ELEC)=135.458 | | E(HARM)=23.156 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=3.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21157.857 E(kin)=1622.803 temperature=92.197 | | Etotal =-22780.660 grad(E)=13.826 E(BOND)=1051.032 E(ANGL)=555.116 | | E(DIHE)=600.348 E(IMPR)=64.841 E(VDW )=1812.666 E(ELEC)=-27321.236 | | E(HARM)=388.053 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=65.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=619.871 E(kin)=260.964 temperature=14.826 | | Etotal =478.887 grad(E)=2.384 E(BOND)=113.590 E(ANGL)=101.820 | | E(DIHE)=12.086 E(IMPR)=8.181 E(VDW )=45.300 E(ELEC)=252.287 | | E(HARM)=111.259 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=3.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20875.532 E(kin)=1802.460 temperature=102.404 | | Etotal =-22677.992 grad(E)=14.007 E(BOND)=1049.059 E(ANGL)=552.986 | | E(DIHE)=613.918 E(IMPR)=66.184 E(VDW )=1844.928 E(ELEC)=-27278.313 | | E(HARM)=403.489 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=66.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20936.143 E(kin)=1742.533 temperature=98.999 | | Etotal =-22678.676 grad(E)=14.364 E(BOND)=1075.099 E(ANGL)=576.868 | | E(DIHE)=616.930 E(IMPR)=62.957 E(VDW )=1845.196 E(ELEC)=-27325.143 | | E(HARM)=403.220 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=62.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.384 E(kin)=112.558 temperature=6.395 | | Etotal =116.555 grad(E)=1.425 E(BOND)=84.829 E(ANGL)=50.187 | | E(DIHE)=1.591 E(IMPR)=0.980 E(VDW )=20.193 E(ELEC)=45.341 | | E(HARM)=17.160 E(CDIH)=1.030 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21083.952 E(kin)=1662.713 temperature=94.464 | | Etotal =-22746.666 grad(E)=14.005 E(BOND)=1059.054 E(ANGL)=562.367 | | E(DIHE)=605.875 E(IMPR)=64.213 E(VDW )=1823.510 E(ELEC)=-27322.538 | | E(HARM)=393.109 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=64.076 | | 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)=517.525 E(kin)=229.804 temperature=13.056 | | Etotal =399.660 grad(E)=2.128 E(BOND)=105.495 E(ANGL)=88.635 | | E(DIHE)=12.622 E(IMPR)=6.762 E(VDW )=41.703 E(ELEC)=207.656 | | E(HARM)=91.661 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=3.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20968.875 E(kin)=1764.920 temperature=100.271 | | Etotal =-22733.795 grad(E)=14.084 E(BOND)=1046.160 E(ANGL)=568.589 | | E(DIHE)=604.957 E(IMPR)=65.465 E(VDW )=1819.703 E(ELEC)=-27317.753 | | E(HARM)=406.850 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=68.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20925.233 E(kin)=1776.834 temperature=100.948 | | Etotal =-22702.068 grad(E)=14.379 E(BOND)=1061.532 E(ANGL)=573.136 | | E(DIHE)=610.456 E(IMPR)=68.048 E(VDW )=1842.979 E(ELEC)=-27331.467 | | E(HARM)=404.290 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=65.404 | | 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)=22.676 E(kin)=77.505 temperature=4.403 | | Etotal =74.556 grad(E)=0.820 E(BOND)=70.456 E(ANGL)=28.501 | | E(DIHE)=3.005 E(IMPR)=1.371 E(VDW )=13.375 E(ELEC)=40.147 | | E(HARM)=10.024 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=4.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21044.273 E(kin)=1691.243 temperature=96.085 | | Etotal =-22735.516 grad(E)=14.099 E(BOND)=1059.674 E(ANGL)=565.059 | | E(DIHE)=607.021 E(IMPR)=65.172 E(VDW )=1828.377 E(ELEC)=-27324.771 | | E(HARM)=395.904 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=64.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=453.571 E(kin)=208.689 temperature=11.856 | | Etotal =348.652 grad(E)=1.895 E(BOND)=97.923 E(ANGL)=78.211 | | E(DIHE)=11.211 E(IMPR)=6.125 E(VDW )=37.685 E(ELEC)=180.994 | | E(HARM)=79.686 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=3.613 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23191 32.35511 21.95064 velocity [A/ps] : -0.00341 0.02507 0.00658 ang. mom. [amu A/ps] : 97652.46736 -95590.53605 -51912.80409 kin. ener. [Kcal/mol] : 0.24112 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23191 32.35511 21.95064 velocity [A/ps] : -0.01976 0.01879 -0.02739 ang. mom. [amu A/ps] : 65768.77001 -72061.79146 216976.37150 kin. ener. [Kcal/mol] : 0.52711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23191 32.35511 21.95064 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19598.362 E(kin)=3542.282 temperature=201.248 | | Etotal =-23140.644 grad(E)=13.680 E(BOND)=1046.160 E(ANGL)=568.589 | | E(DIHE)=604.957 E(IMPR)=65.465 E(VDW )=1819.703 E(ELEC)=-27317.753 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=68.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17003.282 E(kin)=3274.665 temperature=186.044 | | Etotal =-20277.947 grad(E)=22.927 E(BOND)=1746.367 E(ANGL)=1062.360 | | E(DIHE)=615.551 E(IMPR)=85.657 E(VDW )=1838.803 E(ELEC)=-26518.629 | | E(HARM)=815.443 E(CDIH)=8.440 E(NCS )=0.000 E(NOE )=68.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18071.554 E(kin)=3093.723 temperature=175.764 | | Etotal =-21165.277 grad(E)=20.252 E(BOND)=1503.935 E(ANGL)=906.183 | | E(DIHE)=611.063 E(IMPR)=73.669 E(VDW )=1859.650 E(ELEC)=-26893.137 | | E(HARM)=696.559 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=70.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=852.845 E(kin)=222.317 temperature=12.631 | | Etotal =736.115 grad(E)=1.879 E(BOND)=139.739 E(ANGL)=118.904 | | E(DIHE)=2.954 E(IMPR)=6.065 E(VDW )=46.754 E(ELEC)=304.011 | | E(HARM)=275.621 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17288.210 E(kin)=3589.395 temperature=203.925 | | Etotal =-20877.605 grad(E)=22.165 E(BOND)=1590.671 E(ANGL)=1006.039 | | E(DIHE)=623.390 E(IMPR)=79.817 E(VDW )=1900.322 E(ELEC)=-26915.270 | | E(HARM)=762.479 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=65.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17083.570 E(kin)=3576.528 temperature=203.194 | | Etotal =-20660.098 grad(E)=21.855 E(BOND)=1637.327 E(ANGL)=1000.447 | | E(DIHE)=622.583 E(IMPR)=83.303 E(VDW )=1860.261 E(ELEC)=-26720.955 | | E(HARM)=783.219 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=66.544 | | 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)=126.986 E(kin)=126.794 temperature=7.204 | | Etotal =189.275 grad(E)=1.087 E(BOND)=97.899 E(ANGL)=70.558 | | E(DIHE)=3.694 E(IMPR)=1.235 E(VDW )=29.574 E(ELEC)=139.746 | | E(HARM)=15.253 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=4.543 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17577.562 E(kin)=3335.125 temperature=189.479 | | Etotal =-20912.687 grad(E)=21.053 E(BOND)=1570.631 E(ANGL)=953.315 | | E(DIHE)=616.823 E(IMPR)=78.486 E(VDW )=1859.955 E(ELEC)=-26807.046 | | E(HARM)=739.889 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=68.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=784.706 E(kin)=301.705 temperature=17.141 | | Etotal =593.840 grad(E)=1.731 E(BOND)=137.855 E(ANGL)=108.534 | | E(DIHE)=6.661 E(IMPR)=6.509 E(VDW )=39.120 E(ELEC)=251.769 | | E(HARM)=199.943 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17176.522 E(kin)=3475.475 temperature=197.453 | | Etotal =-20651.997 grad(E)=21.734 E(BOND)=1700.479 E(ANGL)=991.008 | | E(DIHE)=629.845 E(IMPR)=76.414 E(VDW )=1897.399 E(ELEC)=-26805.725 | | E(HARM)=777.264 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=76.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17261.054 E(kin)=3498.202 temperature=198.744 | | Etotal =-20759.257 grad(E)=21.562 E(BOND)=1615.263 E(ANGL)=983.108 | | E(DIHE)=624.733 E(IMPR)=75.985 E(VDW )=1874.309 E(ELEC)=-26793.151 | | E(HARM)=784.733 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=69.942 | | 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)=51.905 E(kin)=93.239 temperature=5.297 | | Etotal =109.258 grad(E)=0.918 E(BOND)=92.254 E(ANGL)=56.582 | | E(DIHE)=2.079 E(IMPR)=2.120 E(VDW )=23.643 E(ELEC)=65.868 | | E(HARM)=19.703 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=3.421 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17472.059 E(kin)=3389.484 temperature=192.567 | | Etotal =-20861.544 grad(E)=21.223 E(BOND)=1585.508 E(ANGL)=963.246 | | E(DIHE)=619.460 E(IMPR)=77.652 E(VDW )=1864.740 E(ELEC)=-26802.414 | | E(HARM)=754.837 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=69.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=658.535 E(kin)=263.613 temperature=14.977 | | Etotal =494.275 grad(E)=1.529 E(BOND)=126.289 E(ANGL)=95.486 | | E(DIHE)=6.702 E(IMPR)=5.579 E(VDW )=35.389 E(ELEC)=209.159 | | E(HARM)=165.009 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=4.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17344.840 E(kin)=3743.689 temperature=212.691 | | Etotal =-21088.530 grad(E)=20.048 E(BOND)=1431.167 E(ANGL)=916.467 | | E(DIHE)=611.806 E(IMPR)=78.042 E(VDW )=1910.961 E(ELEC)=-26855.307 | | E(HARM)=739.474 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=72.840 | | 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)=-17226.620 E(kin)=3555.107 temperature=201.977 | | Etotal =-20781.727 grad(E)=21.572 E(BOND)=1611.230 E(ANGL)=990.334 | | E(DIHE)=619.352 E(IMPR)=81.179 E(VDW )=1896.619 E(ELEC)=-26835.213 | | E(HARM)=775.826 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=72.080 | | 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)=44.325 E(kin)=78.272 temperature=4.447 | | Etotal =100.892 grad(E)=0.745 E(BOND)=83.311 E(ANGL)=36.235 | | E(DIHE)=5.771 E(IMPR)=3.098 E(VDW )=10.150 E(ELEC)=80.525 | | E(HARM)=12.515 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=5.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17410.700 E(kin)=3430.890 temperature=194.920 | | Etotal =-20841.590 grad(E)=21.310 E(BOND)=1591.939 E(ANGL)=970.018 | | E(DIHE)=619.433 E(IMPR)=78.534 E(VDW )=1872.710 E(ELEC)=-26810.614 | | E(HARM)=760.084 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=69.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=580.549 E(kin)=242.474 temperature=13.776 | | Etotal =432.401 grad(E)=1.384 E(BOND)=117.563 E(ANGL)=85.463 | | E(DIHE)=6.482 E(IMPR)=5.299 E(VDW )=33.994 E(ELEC)=186.100 | | E(HARM)=143.327 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=5.081 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23417 32.35618 21.95189 velocity [A/ps] : 0.00467 0.00017 0.00016 ang. mom. [amu A/ps] : -3971.31493 -57448.77036 99928.20572 kin. ener. [Kcal/mol] : 0.00771 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23417 32.35618 21.95189 velocity [A/ps] : -0.01128 -0.03870 -0.07187 ang. mom. [amu A/ps] : -31990.75218 51679.80458 189063.97328 kin. ener. [Kcal/mol] : 2.39553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23417 32.35618 21.95189 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16525.473 E(kin)=5302.531 temperature=301.254 | | Etotal =-21828.004 grad(E)=19.587 E(BOND)=1431.167 E(ANGL)=916.467 | | E(DIHE)=611.806 E(IMPR)=78.042 E(VDW )=1910.961 E(ELEC)=-26855.307 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=72.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 810610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13244.240 E(kin)=5047.688 temperature=286.775 | | Etotal =-18291.929 grad(E)=27.528 E(BOND)=2280.078 E(ANGL)=1464.688 | | E(DIHE)=625.069 E(IMPR)=102.133 E(VDW )=1781.399 E(ELEC)=-25860.577 | | E(HARM)=1245.823 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=64.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14626.719 E(kin)=4739.616 temperature=269.273 | | Etotal =-19366.336 grad(E)=25.267 E(BOND)=1982.711 E(ANGL)=1278.327 | | E(DIHE)=617.241 E(IMPR)=89.234 E(VDW )=1886.103 E(ELEC)=-26339.247 | | E(HARM)=1032.983 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=77.388 | | 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 50 steps ----------------------- | E(kin)+E(total)=1089.445 E(kin)=263.481 temperature=14.969 | | Etotal =954.583 grad(E)=1.711 E(BOND)=165.753 E(ANGL)=136.567 | | E(DIHE)=3.589 E(IMPR)=7.468 E(VDW )=102.127 E(ELEC)=404.705 | | E(HARM)=416.106 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=4.929 | | 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 809920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13537.178 E(kin)=5338.008 temperature=303.269 | | Etotal =-18875.185 grad(E)=27.340 E(BOND)=2175.863 E(ANGL)=1453.813 | | E(DIHE)=630.715 E(IMPR)=103.366 E(VDW )=1974.255 E(ELEC)=-26398.195 | | E(HARM)=1103.841 E(CDIH)=11.321 E(NCS )=0.000 E(NOE )=69.835 | | 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)=-13297.392 E(kin)=5337.099 temperature=303.218 | | Etotal =-18634.491 grad(E)=27.068 E(BOND)=2169.634 E(ANGL)=1409.707 | | E(DIHE)=629.440 E(IMPR)=103.368 E(VDW )=1872.663 E(ELEC)=-26066.427 | | E(HARM)=1165.685 E(CDIH)=8.322 E(NCS )=0.000 E(NOE )=73.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.839 E(kin)=114.113 temperature=6.483 | | Etotal =191.614 grad(E)=0.748 E(BOND)=128.633 E(ANGL)=72.680 | | E(DIHE)=3.450 E(IMPR)=1.408 E(VDW )=59.986 E(ELEC)=185.661 | | E(HARM)=27.328 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=7.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13962.056 E(kin)=5038.358 temperature=286.245 | | Etotal =-19000.413 grad(E)=26.168 E(BOND)=2076.173 E(ANGL)=1344.017 | | E(DIHE)=623.341 E(IMPR)=96.301 E(VDW )=1879.383 E(ELEC)=-26202.837 | | E(HARM)=1099.334 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=75.252 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1021.467 E(kin)=361.204 temperature=20.521 | | Etotal =779.661 grad(E)=1.598 E(BOND)=175.343 E(ANGL)=127.600 | | E(DIHE)=7.043 E(IMPR)=8.878 E(VDW )=84.019 E(ELEC)=343.127 | | E(HARM)=302.238 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13448.710 E(kin)=5189.986 temperature=294.860 | | Etotal =-18638.695 grad(E)=27.316 E(BOND)=2171.661 E(ANGL)=1393.662 | | E(DIHE)=637.279 E(IMPR)=89.313 E(VDW )=1932.809 E(ELEC)=-26123.809 | | E(HARM)=1177.676 E(CDIH)=19.168 E(NCS )=0.000 E(NOE )=63.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13565.670 E(kin)=5261.395 temperature=298.917 | | Etotal =-18827.065 grad(E)=26.707 E(BOND)=2141.393 E(ANGL)=1383.860 | | E(DIHE)=637.516 E(IMPR)=88.180 E(VDW )=1944.306 E(ELEC)=-26262.565 | | E(HARM)=1158.838 E(CDIH)=9.149 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)=55.245 E(kin)=95.264 temperature=5.412 | | Etotal =118.852 grad(E)=0.718 E(BOND)=103.139 E(ANGL)=54.893 | | E(DIHE)=3.422 E(IMPR)=3.940 E(VDW )=15.925 E(ELEC)=77.916 | | E(HARM)=50.476 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=7.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13829.927 E(kin)=5112.704 temperature=290.469 | | Etotal =-18942.631 grad(E)=26.348 E(BOND)=2097.913 E(ANGL)=1357.298 | | E(DIHE)=628.066 E(IMPR)=93.594 E(VDW )=1901.024 E(ELEC)=-26222.746 | | E(HARM)=1119.169 E(CDIH)=8.798 E(NCS )=0.000 E(NOE )=74.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=855.295 E(kin)=317.897 temperature=18.061 | | Etotal =645.472 grad(E)=1.393 E(BOND)=158.076 E(ANGL)=110.506 | | E(DIHE)=9.035 E(IMPR)=8.508 E(VDW )=75.679 E(ELEC)=285.144 | | E(HARM)=250.069 E(CDIH)=3.160 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 | ------------------------------------------------------------------------------- NBONDS: found 810727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13661.756 E(kin)=5564.021 temperature=316.110 | | Etotal =-19225.777 grad(E)=25.374 E(BOND)=1904.666 E(ANGL)=1265.367 | | E(DIHE)=631.973 E(IMPR)=88.668 E(VDW )=1875.985 E(ELEC)=-26166.163 | | E(HARM)=1080.043 E(CDIH)=17.244 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13476.176 E(kin)=5324.248 temperature=302.488 | | Etotal =-18800.424 grad(E)=26.796 E(BOND)=2139.086 E(ANGL)=1379.278 | | E(DIHE)=635.091 E(IMPR)=89.655 E(VDW )=1899.033 E(ELEC)=-26189.866 | | E(HARM)=1160.809 E(CDIH)=10.694 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.687 E(kin)=87.813 temperature=4.989 | | Etotal =135.254 grad(E)=0.671 E(BOND)=112.006 E(ANGL)=54.646 | | E(DIHE)=2.483 E(IMPR)=1.718 E(VDW )=16.160 E(ELEC)=98.474 | | E(HARM)=27.523 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=5.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13741.489 E(kin)=5165.590 temperature=293.474 | | Etotal =-18907.079 grad(E)=26.460 E(BOND)=2108.206 E(ANGL)=1362.793 | | E(DIHE)=629.822 E(IMPR)=92.609 E(VDW )=1900.526 E(ELEC)=-26214.526 | | E(HARM)=1129.579 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=74.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=757.050 E(kin)=293.449 temperature=16.672 | | Etotal =566.428 grad(E)=1.267 E(BOND)=148.980 E(ANGL)=99.979 | | E(DIHE)=8.486 E(IMPR)=7.611 E(VDW )=66.042 E(ELEC)=252.205 | | E(HARM)=217.751 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=6.812 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23501 32.35211 21.95263 velocity [A/ps] : -0.00485 -0.01222 -0.01720 ang. mom. [amu A/ps] : 171699.17863 79955.52755 -29871.55753 kin. ener. [Kcal/mol] : 0.16528 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23501 32.35211 21.95263 velocity [A/ps] : 0.04328 0.02774 0.02189 ang. mom. [amu A/ps] : 3362.55762 26859.98742-163419.58570 kin. ener. [Kcal/mol] : 1.10157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23501 32.35211 21.95263 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13190.974 E(kin)=7114.847 temperature=404.217 | | Etotal =-20305.820 grad(E)=24.833 E(BOND)=1904.666 E(ANGL)=1265.367 | | E(DIHE)=631.973 E(IMPR)=88.668 E(VDW )=1875.985 E(ELEC)=-26166.163 | | E(HARM)=0.000 E(CDIH)=17.244 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 | ------------------------------------------------------------------------------- NBONDS: found 809808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9570.745 E(kin)=6818.521 temperature=387.382 | | Etotal =-16389.266 grad(E)=31.938 E(BOND)=2849.655 E(ANGL)=1860.424 | | E(DIHE)=646.435 E(IMPR)=120.663 E(VDW )=1690.456 E(ELEC)=-25267.834 | | E(HARM)=1604.313 E(CDIH)=22.050 E(NCS )=0.000 E(NOE )=84.571 | | 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)=-11101.694 E(kin)=6443.317 temperature=366.065 | | Etotal =-17545.011 grad(E)=29.870 E(BOND)=2503.999 E(ANGL)=1676.872 | | E(DIHE)=638.437 E(IMPR)=101.900 E(VDW )=1841.169 E(ELEC)=-25742.485 | | E(HARM)=1336.693 E(CDIH)=13.185 E(NCS )=0.000 E(NOE )=85.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1219.256 E(kin)=310.675 temperature=17.650 | | Etotal =1077.486 grad(E)=1.680 E(BOND)=183.618 E(ANGL)=142.406 | | E(DIHE)=5.750 E(IMPR)=10.006 E(VDW )=130.063 E(ELEC)=404.700 | | E(HARM)=546.151 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=10.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9649.749 E(kin)=7071.583 temperature=401.759 | | Etotal =-16721.333 grad(E)=32.186 E(BOND)=2790.925 E(ANGL)=1905.114 | | E(DIHE)=650.457 E(IMPR)=115.818 E(VDW )=1940.292 E(ELEC)=-25710.192 | | E(HARM)=1495.351 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=82.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9522.321 E(kin)=7062.134 temperature=401.222 | | Etotal =-16584.455 grad(E)=31.664 E(BOND)=2741.428 E(ANGL)=1848.029 | | E(DIHE)=649.081 E(IMPR)=118.723 E(VDW )=1830.021 E(ELEC)=-25375.368 | | E(HARM)=1515.531 E(CDIH)=12.797 E(NCS )=0.000 E(NOE )=75.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.667 E(kin)=120.862 temperature=6.867 | | Etotal =145.491 grad(E)=0.812 E(BOND)=128.220 E(ANGL)=87.167 | | E(DIHE)=1.822 E(IMPR)=3.108 E(VDW )=70.276 E(ELEC)=151.055 | | E(HARM)=22.110 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10312.007 E(kin)=6752.726 temperature=383.644 | | Etotal =-17064.733 grad(E)=30.767 E(BOND)=2622.714 E(ANGL)=1762.450 | | E(DIHE)=643.759 E(IMPR)=110.312 E(VDW )=1835.595 E(ELEC)=-25558.927 | | E(HARM)=1426.112 E(CDIH)=12.991 E(NCS )=0.000 E(NOE )=80.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1170.094 E(kin)=388.969 temperature=22.099 | | Etotal =906.498 grad(E)=1.596 E(BOND)=197.917 E(ANGL)=145.816 | | E(DIHE)=6.820 E(IMPR)=11.209 E(VDW )=104.683 E(ELEC)=356.361 | | E(HARM)=396.713 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=9.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9717.563 E(kin)=6973.923 temperature=396.211 | | Etotal =-16691.486 grad(E)=31.558 E(BOND)=2641.757 E(ANGL)=1861.445 | | E(DIHE)=654.132 E(IMPR)=108.585 E(VDW )=1846.570 E(ELEC)=-25425.852 | | E(HARM)=1535.472 E(CDIH)=14.308 E(NCS )=0.000 E(NOE )=72.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9745.192 E(kin)=7046.438 temperature=400.331 | | Etotal =-16791.630 grad(E)=31.377 E(BOND)=2700.608 E(ANGL)=1805.806 | | E(DIHE)=648.659 E(IMPR)=107.355 E(VDW )=1891.020 E(ELEC)=-25538.972 | | E(HARM)=1502.049 E(CDIH)=11.748 E(NCS )=0.000 E(NOE )=80.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.289 E(kin)=119.100 temperature=6.766 | | Etotal =121.190 grad(E)=0.810 E(BOND)=129.783 E(ANGL)=80.940 | | E(DIHE)=2.745 E(IMPR)=3.861 E(VDW )=56.095 E(ELEC)=112.059 | | E(HARM)=24.693 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=5.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10123.069 E(kin)=6850.630 temperature=389.206 | | Etotal =-16973.699 grad(E)=30.971 E(BOND)=2648.678 E(ANGL)=1776.902 | | E(DIHE)=645.392 E(IMPR)=109.326 E(VDW )=1854.070 E(ELEC)=-25552.275 | | E(HARM)=1451.425 E(CDIH)=12.576 E(NCS )=0.000 E(NOE )=80.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=992.399 E(kin)=353.219 temperature=20.067 | | Etotal =754.517 grad(E)=1.414 E(BOND)=181.871 E(ANGL)=129.524 | | E(DIHE)=6.234 E(IMPR)=9.522 E(VDW )=95.064 E(ELEC)=298.222 | | E(HARM)=326.198 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=8.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9838.648 E(kin)=7397.676 temperature=420.286 | | Etotal =-17236.324 grad(E)=29.539 E(BOND)=2438.269 E(ANGL)=1697.885 | | E(DIHE)=646.285 E(IMPR)=113.210 E(VDW )=1921.821 E(ELEC)=-25562.252 | | E(HARM)=1415.301 E(CDIH)=18.956 E(NCS )=0.000 E(NOE )=74.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9737.149 E(kin)=7071.248 temperature=401.740 | | Etotal =-16808.397 grad(E)=31.305 E(BOND)=2682.165 E(ANGL)=1817.907 | | E(DIHE)=647.249 E(IMPR)=111.537 E(VDW )=1886.354 E(ELEC)=-25555.106 | | E(HARM)=1505.620 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=82.289 | | 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)=38.138 E(kin)=123.141 temperature=6.996 | | Etotal =137.433 grad(E)=0.939 E(BOND)=138.768 E(ANGL)=76.251 | | E(DIHE)=2.652 E(IMPR)=1.977 E(VDW )=23.895 E(ELEC)=116.469 | | E(HARM)=25.180 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=7.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10026.589 E(kin)=6905.784 temperature=392.340 | | Etotal =-16932.373 grad(E)=31.054 E(BOND)=2657.050 E(ANGL)=1787.153 | | E(DIHE)=645.856 E(IMPR)=109.879 E(VDW )=1862.141 E(ELEC)=-25552.983 | | E(HARM)=1464.973 E(CDIH)=12.829 E(NCS )=0.000 E(NOE )=80.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=875.746 E(kin)=326.327 temperature=18.540 | | Etotal =660.922 grad(E)=1.319 E(BOND)=172.720 E(ANGL)=119.796 | | E(DIHE)=5.617 E(IMPR)=8.360 E(VDW )=84.357 E(ELEC)=264.755 | | E(HARM)=283.748 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=8.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23651 32.35640 21.94986 velocity [A/ps] : 0.02560 0.03695 -0.01672 ang. mom. [amu A/ps] : 93056.70119-366748.94732 87355.81745 kin. ener. [Kcal/mol] : 0.81158 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23651 32.35640 21.94986 velocity [A/ps] : -0.03823 0.00259 0.00385 ang. mom. [amu A/ps] : 273688.02603-257577.78125-105153.85370 kin. ener. [Kcal/mol] : 0.52335 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23651 32.35640 21.94986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9960.611 E(kin)=8691.015 temperature=493.764 | | Etotal =-18651.625 grad(E)=28.992 E(BOND)=2438.269 E(ANGL)=1697.885 | | E(DIHE)=646.285 E(IMPR)=113.210 E(VDW )=1921.821 E(ELEC)=-25562.252 | | E(HARM)=0.000 E(CDIH)=18.956 E(NCS )=0.000 E(NOE )=74.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5671.298 E(kin)=8409.354 temperature=477.762 | | Etotal =-14080.652 grad(E)=35.738 E(BOND)=3386.365 E(ANGL)=2265.235 | | E(DIHE)=666.167 E(IMPR)=121.326 E(VDW )=1709.348 E(ELEC)=-24458.970 | | E(HARM)=2124.712 E(CDIH)=16.896 E(NCS )=0.000 E(NOE )=88.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7565.580 E(kin)=8090.081 temperature=459.623 | | Etotal =-15655.662 grad(E)=33.189 E(BOND)=2986.554 E(ANGL)=2052.699 | | E(DIHE)=651.007 E(IMPR)=115.038 E(VDW )=1888.625 E(ELEC)=-25098.823 | | E(HARM)=1651.306 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=82.058 | | 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)=1412.237 E(kin)=296.014 temperature=16.818 | | Etotal =1280.685 grad(E)=1.532 E(BOND)=200.668 E(ANGL)=152.844 | | E(DIHE)=8.355 E(IMPR)=7.343 E(VDW )=155.366 E(ELEC)=442.185 | | E(HARM)=703.106 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5828.388 E(kin)=8935.717 temperature=507.667 | | Etotal =-14764.105 grad(E)=34.962 E(BOND)=3288.927 E(ANGL)=2245.020 | | E(DIHE)=667.482 E(IMPR)=124.091 E(VDW )=1956.938 E(ELEC)=-24965.044 | | E(HARM)=1824.273 E(CDIH)=10.362 E(NCS )=0.000 E(NOE )=83.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5596.752 E(kin)=8841.279 temperature=502.301 | | Etotal =-14438.030 grad(E)=35.196 E(BOND)=3268.850 E(ANGL)=2272.564 | | E(DIHE)=664.070 E(IMPR)=126.481 E(VDW )=1827.075 E(ELEC)=-24585.987 | | E(HARM)=1888.149 E(CDIH)=18.446 E(NCS )=0.000 E(NOE )=82.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.665 E(kin)=154.440 temperature=8.774 | | Etotal =229.764 grad(E)=0.626 E(BOND)=144.263 E(ANGL)=60.263 | | E(DIHE)=4.395 E(IMPR)=4.583 E(VDW )=87.637 E(ELEC)=188.409 | | E(HARM)=106.476 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=7.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6581.166 E(kin)=8465.680 temperature=480.962 | | Etotal =-15046.846 grad(E)=34.193 E(BOND)=3127.702 E(ANGL)=2162.632 | | E(DIHE)=657.538 E(IMPR)=120.759 E(VDW )=1857.850 E(ELEC)=-24842.405 | | E(HARM)=1769.727 E(CDIH)=17.160 E(NCS )=0.000 E(NOE )=82.190 | | 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 100 steps ----------------------- | E(kin)+E(total)=1406.228 E(kin)=443.635 temperature=25.204 | | Etotal =1103.236 grad(E)=1.541 E(BOND)=224.638 E(ANGL)=159.942 | | E(DIHE)=9.339 E(IMPR)=8.378 E(VDW )=129.833 E(ELEC)=425.750 | | E(HARM)=516.596 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=6.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5815.637 E(kin)=8670.163 temperature=492.580 | | Etotal =-14485.800 grad(E)=35.437 E(BOND)=3302.235 E(ANGL)=2263.926 | | E(DIHE)=669.085 E(IMPR)=121.927 E(VDW )=1871.210 E(ELEC)=-24732.546 | | E(HARM)=1923.670 E(CDIH)=16.863 E(NCS )=0.000 E(NOE )=77.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5913.245 E(kin)=8791.689 temperature=499.484 | | Etotal =-14704.934 grad(E)=34.865 E(BOND)=3231.114 E(ANGL)=2234.613 | | E(DIHE)=669.725 E(IMPR)=122.255 E(VDW )=1903.818 E(ELEC)=-24848.085 | | E(HARM)=1880.857 E(CDIH)=16.057 E(NCS )=0.000 E(NOE )=84.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.045 E(kin)=101.999 temperature=5.795 | | Etotal =115.725 grad(E)=0.477 E(BOND)=123.335 E(ANGL)=51.439 | | E(DIHE)=2.261 E(IMPR)=3.383 E(VDW )=35.411 E(ELEC)=102.156 | | E(HARM)=49.137 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=5.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6358.526 E(kin)=8574.350 temperature=487.136 | | Etotal =-14932.875 grad(E)=34.417 E(BOND)=3162.173 E(ANGL)=2186.625 | | E(DIHE)=661.600 E(IMPR)=121.258 E(VDW )=1873.173 E(ELEC)=-24844.298 | | E(HARM)=1806.770 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=83.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1190.934 E(kin)=397.862 temperature=22.604 | | Etotal =917.531 grad(E)=1.327 E(BOND)=202.703 E(ANGL)=138.158 | | E(DIHE)=9.636 E(IMPR)=7.149 E(VDW )=110.115 E(ELEC)=352.601 | | E(HARM)=425.985 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=6.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5935.703 E(kin)=9090.715 temperature=516.473 | | Etotal =-15026.418 grad(E)=33.703 E(BOND)=2969.732 E(ANGL)=2117.418 | | E(DIHE)=676.793 E(IMPR)=131.113 E(VDW )=1961.388 E(ELEC)=-24799.601 | | E(HARM)=1810.713 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=91.303 | | 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)=-5844.372 E(kin)=8828.767 temperature=501.590 | | Etotal =-14673.139 grad(E)=34.892 E(BOND)=3213.754 E(ANGL)=2247.875 | | E(DIHE)=671.099 E(IMPR)=129.585 E(VDW )=1895.694 E(ELEC)=-24822.214 | | E(HARM)=1884.996 E(CDIH)=17.235 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 50 steps ----------------------- | E(kin)+E(total)=56.431 E(kin)=94.005 temperature=5.341 | | Etotal =114.628 grad(E)=0.522 E(BOND)=133.432 E(ANGL)=56.888 | | E(DIHE)=2.282 E(IMPR)=5.892 E(VDW )=35.763 E(ELEC)=110.314 | | E(HARM)=32.016 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=8.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6229.987 E(kin)=8637.954 temperature=490.750 | | Etotal =-14867.941 grad(E)=34.536 E(BOND)=3175.068 E(ANGL)=2201.938 | | E(DIHE)=663.975 E(IMPR)=123.340 E(VDW )=1878.803 E(ELEC)=-24838.777 | | E(HARM)=1826.327 E(CDIH)=16.903 E(NCS )=0.000 E(NOE )=84.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1055.512 E(kin)=364.783 temperature=20.724 | | Etotal =804.569 grad(E)=1.196 E(BOND)=189.120 E(ANGL)=125.811 | | E(DIHE)=9.373 E(IMPR)=7.747 E(VDW )=97.513 E(ELEC)=310.450 | | E(HARM)=370.811 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=7.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00464 0.04396 0.06188 ang. mom. [amu A/ps] : 97085.68866 53928.46556 22392.55903 kin. ener. [Kcal/mol] : 2.04025 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.02399 0.04602 0.01227 ang. mom. [amu A/ps] : 43384.24965 30981.85484 -58451.35636 kin. ener. [Kcal/mol] : 1.00354 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/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 14983 exclusions, 5043 interactions(1-4) and 9940 GB exclusions NBONDS: found 809094 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)=-6527.504 E(kin)=8956.040 temperature=508.821 | | Etotal =-15483.544 grad(E)=33.258 E(BOND)=2969.732 E(ANGL)=2117.418 | | E(DIHE)=2030.379 E(IMPR)=131.113 E(VDW )=1961.388 E(ELEC)=-24799.601 | | E(HARM)=0.000 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=91.303 | | 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 809207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5402.306 E(kin)=8624.768 temperature=490.001 | | Etotal =-14027.075 grad(E)=34.382 E(BOND)=3076.472 E(ANGL)=2455.999 | | E(DIHE)=1843.445 E(IMPR)=148.072 E(VDW )=1448.988 E(ELEC)=-23129.659 | | E(HARM)=0.000 E(CDIH)=30.495 E(NCS )=0.000 E(NOE )=99.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6060.613 E(kin)=8653.863 temperature=491.654 | | Etotal =-14714.475 grad(E)=33.871 E(BOND)=3107.154 E(ANGL)=2302.867 | | E(DIHE)=1903.788 E(IMPR)=137.814 E(VDW )=1895.660 E(ELEC)=-24173.979 | | E(HARM)=0.000 E(CDIH)=18.897 E(NCS )=0.000 E(NOE )=93.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=412.996 E(kin)=127.446 temperature=7.241 | | Etotal =456.694 grad(E)=0.478 E(BOND)=102.218 E(ANGL)=100.005 | | E(DIHE)=41.741 E(IMPR)=6.770 E(VDW )=228.560 E(ELEC)=562.367 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=5.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4622.962 E(kin)=8705.621 temperature=494.594 | | Etotal =-13328.583 grad(E)=35.570 E(BOND)=3116.748 E(ANGL)=2629.980 | | E(DIHE)=1852.638 E(IMPR)=163.439 E(VDW )=753.205 E(ELEC)=-21956.151 | | E(HARM)=0.000 E(CDIH)=14.226 E(NCS )=0.000 E(NOE )=97.331 | | 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)=-4974.698 E(kin)=8710.567 temperature=494.875 | | Etotal =-13685.265 grad(E)=34.817 E(BOND)=3174.478 E(ANGL)=2524.231 | | E(DIHE)=1834.603 E(IMPR)=153.538 E(VDW )=1048.411 E(ELEC)=-22534.384 | | E(HARM)=0.000 E(CDIH)=19.197 E(NCS )=0.000 E(NOE )=94.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.482 E(kin)=76.915 temperature=4.370 | | Etotal =201.372 grad(E)=0.387 E(BOND)=115.208 E(ANGL)=54.184 | | E(DIHE)=12.705 E(IMPR)=7.348 E(VDW )=206.613 E(ELEC)=336.381 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=6.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5517.655 E(kin)=8682.215 temperature=493.264 | | Etotal =-14199.870 grad(E)=34.344 E(BOND)=3140.816 E(ANGL)=2413.549 | | E(DIHE)=1869.195 E(IMPR)=145.676 E(VDW )=1472.035 E(ELEC)=-23354.182 | | E(HARM)=0.000 E(CDIH)=19.047 E(NCS )=0.000 E(NOE )=93.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=631.972 E(kin)=109.009 temperature=6.193 | | Etotal =624.002 grad(E)=0.642 E(BOND)=113.991 E(ANGL)=136.817 | | E(DIHE)=46.352 E(IMPR)=10.570 E(VDW )=476.363 E(ELEC)=941.686 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=6.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4260.420 E(kin)=8767.991 temperature=498.138 | | Etotal =-13028.411 grad(E)=36.130 E(BOND)=3109.796 E(ANGL)=2719.373 | | E(DIHE)=1868.742 E(IMPR)=173.833 E(VDW )=642.404 E(ELEC)=-21636.662 | | E(HARM)=0.000 E(CDIH)=22.954 E(NCS )=0.000 E(NOE )=71.149 | | 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)=-4395.392 E(kin)=8759.874 temperature=497.676 | | Etotal =-13155.266 grad(E)=35.324 E(BOND)=3248.725 E(ANGL)=2580.334 | | E(DIHE)=1847.498 E(IMPR)=172.770 E(VDW )=708.149 E(ELEC)=-21833.997 | | E(HARM)=0.000 E(CDIH)=18.720 E(NCS )=0.000 E(NOE )=102.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.696 E(kin)=88.118 temperature=5.006 | | Etotal =117.283 grad(E)=0.434 E(BOND)=94.676 E(ANGL)=60.478 | | E(DIHE)=8.600 E(IMPR)=6.815 E(VDW )=39.135 E(ELEC)=119.107 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=11.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5143.567 E(kin)=8708.101 temperature=494.735 | | Etotal =-13851.669 grad(E)=34.671 E(BOND)=3176.786 E(ANGL)=2469.144 | | E(DIHE)=1861.963 E(IMPR)=154.707 E(VDW )=1217.407 E(ELEC)=-22847.453 | | E(HARM)=0.000 E(CDIH)=18.938 E(NCS )=0.000 E(NOE )=96.841 | | 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 150 steps ----------------------- | E(kin)+E(total)=741.482 E(kin)=108.860 temperature=6.185 | | Etotal =711.800 grad(E)=0.742 E(BOND)=119.324 E(ANGL)=140.997 | | E(DIHE)=39.517 E(IMPR)=15.909 E(VDW )=530.531 E(ELEC)=1053.308 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=9.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4098.361 E(kin)=8708.548 temperature=494.760 | | Etotal =-12806.909 grad(E)=35.783 E(BOND)=3220.277 E(ANGL)=2643.785 | | E(DIHE)=1853.262 E(IMPR)=176.468 E(VDW )=613.001 E(ELEC)=-21447.028 | | E(HARM)=0.000 E(CDIH)=23.529 E(NCS )=0.000 E(NOE )=109.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4165.982 E(kin)=8779.392 temperature=498.785 | | Etotal =-12945.374 grad(E)=35.553 E(BOND)=3253.648 E(ANGL)=2622.986 | | E(DIHE)=1847.985 E(IMPR)=181.258 E(VDW )=594.793 E(ELEC)=-21561.968 | | E(HARM)=0.000 E(CDIH)=21.502 E(NCS )=0.000 E(NOE )=94.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.487 E(kin)=91.607 temperature=5.205 | | Etotal =106.689 grad(E)=0.663 E(BOND)=100.145 E(ANGL)=59.234 | | E(DIHE)=10.024 E(IMPR)=4.759 E(VDW )=29.592 E(ELEC)=100.353 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=11.130 | | 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)=-4899.171 E(kin)=8725.924 temperature=495.748 | | Etotal =-13625.095 grad(E)=34.892 E(BOND)=3196.001 E(ANGL)=2507.605 | | E(DIHE)=1858.468 E(IMPR)=161.345 E(VDW )=1061.753 E(ELEC)=-22526.082 | | E(HARM)=0.000 E(CDIH)=19.579 E(NCS )=0.000 E(NOE )=96.236 | | 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)=769.632 E(kin)=109.265 temperature=6.208 | | Etotal =732.698 grad(E)=0.818 E(BOND)=119.556 E(ANGL)=142.214 | | E(DIHE)=35.114 E(IMPR)=18.101 E(VDW )=532.917 E(ELEC)=1069.789 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=9.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4046.431 E(kin)=8821.463 temperature=501.176 | | Etotal =-12867.894 grad(E)=35.457 E(BOND)=3260.169 E(ANGL)=2617.171 | | E(DIHE)=1891.244 E(IMPR)=205.556 E(VDW )=601.842 E(ELEC)=-21569.153 | | E(HARM)=0.000 E(CDIH)=23.895 E(NCS )=0.000 E(NOE )=101.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4039.821 E(kin)=8796.395 temperature=499.751 | | Etotal =-12836.215 grad(E)=35.702 E(BOND)=3279.581 E(ANGL)=2651.245 | | E(DIHE)=1865.732 E(IMPR)=189.599 E(VDW )=591.736 E(ELEC)=-21532.610 | | E(HARM)=0.000 E(CDIH)=19.274 E(NCS )=0.000 E(NOE )=99.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.383 E(kin)=79.687 temperature=4.527 | | Etotal =78.357 grad(E)=0.421 E(BOND)=101.401 E(ANGL)=64.814 | | E(DIHE)=12.678 E(IMPR)=8.133 E(VDW )=21.459 E(ELEC)=72.292 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=14.788 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4727.301 E(kin)=8740.018 temperature=496.548 | | Etotal =-13467.319 grad(E)=35.054 E(BOND)=3212.717 E(ANGL)=2536.333 | | E(DIHE)=1859.921 E(IMPR)=166.996 E(VDW )=967.750 E(ELEC)=-22327.388 | | E(HARM)=0.000 E(CDIH)=19.518 E(NCS )=0.000 E(NOE )=96.834 | | 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 250 steps ----------------------- | E(kin)+E(total)=769.502 E(kin)=107.776 temperature=6.123 | | Etotal =728.202 grad(E)=0.822 E(BOND)=120.867 E(ANGL)=142.553 | | E(DIHE)=32.046 E(IMPR)=20.077 E(VDW )=512.483 E(ELEC)=1036.592 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=11.096 | | 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 773367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4111.369 E(kin)=8648.612 temperature=491.355 | | Etotal =-12759.981 grad(E)=35.644 E(BOND)=3420.589 E(ANGL)=2557.760 | | E(DIHE)=1847.141 E(IMPR)=199.296 E(VDW )=619.871 E(ELEC)=-21538.477 | | E(HARM)=0.000 E(CDIH)=32.455 E(NCS )=0.000 E(NOE )=101.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4047.623 E(kin)=8804.642 temperature=500.220 | | Etotal =-12852.265 grad(E)=35.632 E(BOND)=3280.069 E(ANGL)=2647.685 | | E(DIHE)=1860.847 E(IMPR)=192.009 E(VDW )=635.862 E(ELEC)=-21586.605 | | E(HARM)=0.000 E(CDIH)=22.389 E(NCS )=0.000 E(NOE )=95.479 | | 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)=27.070 E(kin)=81.840 temperature=4.650 | | Etotal =86.026 grad(E)=0.487 E(BOND)=103.777 E(ANGL)=47.345 | | E(DIHE)=11.336 E(IMPR)=7.115 E(VDW )=33.959 E(ELEC)=67.534 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4614.021 E(kin)=8750.789 temperature=497.160 | | Etotal =-13364.810 grad(E)=35.150 E(BOND)=3223.942 E(ANGL)=2554.891 | | E(DIHE)=1860.075 E(IMPR)=171.165 E(VDW )=912.435 E(ELEC)=-22203.924 | | E(HARM)=0.000 E(CDIH)=19.996 E(NCS )=0.000 E(NOE )=96.608 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=746.812 E(kin)=106.658 temperature=6.060 | | Etotal =704.040 grad(E)=0.806 E(BOND)=120.827 E(ANGL)=137.950 | | E(DIHE)=29.620 E(IMPR)=20.766 E(VDW )=484.104 E(ELEC)=986.110 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=10.235 | | 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 767950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3958.494 E(kin)=8792.407 temperature=499.525 | | Etotal =-12750.902 grad(E)=35.242 E(BOND)=3319.818 E(ANGL)=2630.423 | | E(DIHE)=1838.171 E(IMPR)=191.432 E(VDW )=665.800 E(ELEC)=-21501.412 | | E(HARM)=0.000 E(CDIH)=10.116 E(NCS )=0.000 E(NOE )=94.750 | | 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)=-4017.738 E(kin)=8784.482 temperature=499.074 | | Etotal =-12802.220 grad(E)=35.628 E(BOND)=3278.898 E(ANGL)=2632.944 | | E(DIHE)=1840.124 E(IMPR)=183.681 E(VDW )=662.111 E(ELEC)=-21516.477 | | E(HARM)=0.000 E(CDIH)=16.930 E(NCS )=0.000 E(NOE )=99.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.785 E(kin)=60.102 temperature=3.415 | | Etotal =63.760 grad(E)=0.264 E(BOND)=78.046 E(ANGL)=37.038 | | E(DIHE)=7.921 E(IMPR)=5.850 E(VDW )=25.293 E(ELEC)=65.991 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=5.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4528.838 E(kin)=8755.602 temperature=497.434 | | Etotal =-13284.440 grad(E)=35.218 E(BOND)=3231.793 E(ANGL)=2566.042 | | E(DIHE)=1857.225 E(IMPR)=172.953 E(VDW )=876.675 E(ELEC)=-22105.717 | | E(HARM)=0.000 E(CDIH)=19.558 E(NCS )=0.000 E(NOE )=97.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=722.294 E(kin)=102.009 temperature=5.795 | | Etotal =681.321 grad(E)=0.771 E(BOND)=117.275 E(ANGL)=131.353 | | E(DIHE)=28.455 E(IMPR)=19.842 E(VDW )=456.773 E(ELEC)=944.450 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=9.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-4008.624 E(kin)=8774.329 temperature=498.498 | | Etotal =-12782.953 grad(E)=35.564 E(BOND)=3408.288 E(ANGL)=2626.648 | | E(DIHE)=1816.361 E(IMPR)=174.443 E(VDW )=677.989 E(ELEC)=-21616.777 | | E(HARM)=0.000 E(CDIH)=34.195 E(NCS )=0.000 E(NOE )=95.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3921.962 E(kin)=8807.177 temperature=500.364 | | Etotal =-12729.139 grad(E)=35.742 E(BOND)=3298.375 E(ANGL)=2641.462 | | E(DIHE)=1830.594 E(IMPR)=187.331 E(VDW )=627.333 E(ELEC)=-21439.868 | | E(HARM)=0.000 E(CDIH)=20.530 E(NCS )=0.000 E(NOE )=105.105 | | 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)=41.781 E(kin)=62.192 temperature=3.533 | | Etotal =76.194 grad(E)=0.295 E(BOND)=92.650 E(ANGL)=34.728 | | E(DIHE)=10.980 E(IMPR)=7.549 E(VDW )=22.406 E(ELEC)=73.925 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=13.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4452.979 E(kin)=8762.049 temperature=497.800 | | Etotal =-13215.027 grad(E)=35.284 E(BOND)=3240.116 E(ANGL)=2575.469 | | E(DIHE)=1853.896 E(IMPR)=174.750 E(VDW )=845.507 E(ELEC)=-22022.486 | | E(HARM)=0.000 E(CDIH)=19.680 E(NCS )=0.000 E(NOE )=98.040 | | 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 400 steps ----------------------- | E(kin)+E(total)=704.979 E(kin)=99.396 temperature=5.647 | | Etotal =663.797 grad(E)=0.749 E(BOND)=116.586 E(ANGL)=125.975 | | E(DIHE)=28.304 E(IMPR)=19.345 E(VDW )=435.229 E(ELEC)=910.858 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=10.733 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3776.896 E(kin)=8862.538 temperature=503.509 | | Etotal =-12639.434 grad(E)=35.732 E(BOND)=3399.843 E(ANGL)=2587.233 | | E(DIHE)=1855.644 E(IMPR)=176.222 E(VDW )=609.086 E(ELEC)=-21379.814 | | E(HARM)=0.000 E(CDIH)=13.771 E(NCS )=0.000 E(NOE )=98.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3915.034 E(kin)=8775.471 temperature=498.563 | | Etotal =-12690.505 grad(E)=35.702 E(BOND)=3281.478 E(ANGL)=2616.437 | | E(DIHE)=1859.432 E(IMPR)=175.146 E(VDW )=633.652 E(ELEC)=-21370.688 | | E(HARM)=0.000 E(CDIH)=16.909 E(NCS )=0.000 E(NOE )=97.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.460 E(kin)=68.832 temperature=3.911 | | Etotal =105.061 grad(E)=0.380 E(BOND)=82.809 E(ANGL)=43.358 | | E(DIHE)=10.362 E(IMPR)=3.158 E(VDW )=21.768 E(ELEC)=103.150 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4393.207 E(kin)=8763.540 temperature=497.885 | | Etotal =-13156.747 grad(E)=35.330 E(BOND)=3244.712 E(ANGL)=2580.021 | | E(DIHE)=1854.511 E(IMPR)=174.794 E(VDW )=821.967 E(ELEC)=-21950.064 | | E(HARM)=0.000 E(CDIH)=19.372 E(NCS )=0.000 E(NOE )=97.939 | | 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 450 steps ----------------------- | E(kin)+E(total)=686.273 E(kin)=96.572 temperature=5.487 | | Etotal =648.126 grad(E)=0.729 E(BOND)=114.074 E(ANGL)=120.337 | | E(DIHE)=26.964 E(IMPR)=18.269 E(VDW )=415.767 E(ELEC)=883.527 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=10.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3753.979 E(kin)=8754.483 temperature=497.370 | | Etotal =-12508.462 grad(E)=35.604 E(BOND)=3360.964 E(ANGL)=2688.856 | | E(DIHE)=1816.236 E(IMPR)=196.473 E(VDW )=643.987 E(ELEC)=-21333.657 | | E(HARM)=0.000 E(CDIH)=16.499 E(NCS )=0.000 E(NOE )=102.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3829.103 E(kin)=8794.653 temperature=499.652 | | Etotal =-12623.756 grad(E)=35.743 E(BOND)=3289.015 E(ANGL)=2651.921 | | E(DIHE)=1825.684 E(IMPR)=188.549 E(VDW )=588.273 E(ELEC)=-21289.751 | | E(HARM)=0.000 E(CDIH)=17.738 E(NCS )=0.000 E(NOE )=104.816 | | 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)=37.121 E(kin)=56.602 temperature=3.216 | | Etotal =70.494 grad(E)=0.262 E(BOND)=91.654 E(ANGL)=54.204 | | E(DIHE)=22.464 E(IMPR)=6.076 E(VDW )=32.349 E(ELEC)=59.372 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=6.630 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4336.797 E(kin)=8766.651 temperature=498.061 | | Etotal =-13103.448 grad(E)=35.372 E(BOND)=3249.142 E(ANGL)=2587.211 | | E(DIHE)=1851.628 E(IMPR)=176.170 E(VDW )=798.598 E(ELEC)=-21884.033 | | E(HARM)=0.000 E(CDIH)=19.209 E(NCS )=0.000 E(NOE )=98.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=672.793 E(kin)=93.813 temperature=5.330 | | Etotal =635.708 grad(E)=0.708 E(BOND)=112.820 E(ANGL)=117.439 | | E(DIHE)=27.922 E(IMPR)=17.919 E(VDW )=400.744 E(ELEC)=861.482 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=10.188 | | 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 752973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3801.564 E(kin)=8775.218 temperature=498.548 | | Etotal =-12576.782 grad(E)=36.220 E(BOND)=3454.381 E(ANGL)=2676.448 | | E(DIHE)=1865.828 E(IMPR)=176.840 E(VDW )=573.009 E(ELEC)=-21421.287 | | E(HARM)=0.000 E(CDIH)=12.967 E(NCS )=0.000 E(NOE )=85.032 | | 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)=-3728.012 E(kin)=8810.576 temperature=500.557 | | Etotal =-12538.588 grad(E)=35.838 E(BOND)=3301.344 E(ANGL)=2665.366 | | E(DIHE)=1845.172 E(IMPR)=183.383 E(VDW )=645.713 E(ELEC)=-21296.996 | | E(HARM)=0.000 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=97.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.427 E(kin)=61.459 temperature=3.492 | | Etotal =78.423 grad(E)=0.289 E(BOND)=74.176 E(ANGL)=41.490 | | E(DIHE)=19.206 E(IMPR)=7.873 E(VDW )=43.734 E(ELEC)=64.716 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=7.049 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4281.452 E(kin)=8770.645 temperature=498.288 | | Etotal =-13052.097 grad(E)=35.414 E(BOND)=3253.888 E(ANGL)=2594.316 | | E(DIHE)=1851.042 E(IMPR)=176.825 E(VDW )=784.699 E(ELEC)=-21830.666 | | E(HARM)=0.000 E(CDIH)=19.272 E(NCS )=0.000 E(NOE )=98.527 | | 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 550 steps ----------------------- | E(kin)+E(total)=665.070 E(kin)=92.216 temperature=5.239 | | Etotal =627.944 grad(E)=0.694 E(BOND)=110.890 E(ANGL)=114.889 | | E(DIHE)=27.308 E(IMPR)=17.374 E(VDW )=384.840 E(ELEC)=838.775 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=9.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3715.396 E(kin)=8839.206 temperature=502.184 | | Etotal =-12554.602 grad(E)=35.783 E(BOND)=3424.887 E(ANGL)=2621.334 | | E(DIHE)=1843.742 E(IMPR)=175.249 E(VDW )=691.584 E(ELEC)=-21434.387 | | E(HARM)=0.000 E(CDIH)=22.311 E(NCS )=0.000 E(NOE )=100.678 | | 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)=-3759.327 E(kin)=8790.249 temperature=499.402 | | Etotal =-12549.576 grad(E)=35.776 E(BOND)=3293.850 E(ANGL)=2651.717 | | E(DIHE)=1851.146 E(IMPR)=177.842 E(VDW )=622.552 E(ELEC)=-21272.235 | | E(HARM)=0.000 E(CDIH)=24.212 E(NCS )=0.000 E(NOE )=101.340 | | 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)=47.610 E(kin)=59.215 temperature=3.364 | | Etotal =73.001 grad(E)=0.348 E(BOND)=84.485 E(ANGL)=45.708 | | E(DIHE)=9.873 E(IMPR)=3.901 E(VDW )=49.063 E(ELEC)=77.981 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=11.503 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4237.942 E(kin)=8772.278 temperature=498.381 | | Etotal =-13010.220 grad(E)=35.444 E(BOND)=3257.218 E(ANGL)=2599.100 | | E(DIHE)=1851.050 E(IMPR)=176.910 E(VDW )=771.187 E(ELEC)=-21784.130 | | E(HARM)=0.000 E(CDIH)=19.683 E(NCS )=0.000 E(NOE )=98.761 | | 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 600 steps ----------------------- | E(kin)+E(total)=653.048 E(kin)=90.092 temperature=5.118 | | Etotal =617.405 grad(E)=0.679 E(BOND)=109.493 E(ANGL)=111.917 | | E(DIHE)=26.300 E(IMPR)=16.675 E(VDW )=371.442 E(ELEC)=818.073 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=10.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3657.919 E(kin)=8739.636 temperature=496.527 | | Etotal =-12397.555 grad(E)=35.702 E(BOND)=3357.369 E(ANGL)=2707.179 | | E(DIHE)=1849.530 E(IMPR)=180.457 E(VDW )=797.387 E(ELEC)=-21395.128 | | E(HARM)=0.000 E(CDIH)=18.913 E(NCS )=0.000 E(NOE )=86.739 | | 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)=-3761.966 E(kin)=8790.982 temperature=499.444 | | Etotal =-12552.948 grad(E)=35.770 E(BOND)=3289.744 E(ANGL)=2636.162 | | E(DIHE)=1841.021 E(IMPR)=174.298 E(VDW )=667.718 E(ELEC)=-21280.727 | | E(HARM)=0.000 E(CDIH)=20.179 E(NCS )=0.000 E(NOE )=98.657 | | 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)=33.355 E(kin)=60.228 temperature=3.422 | | Etotal =75.578 grad(E)=0.277 E(BOND)=78.909 E(ANGL)=40.589 | | E(DIHE)=7.145 E(IMPR)=3.907 E(VDW )=55.947 E(ELEC)=73.055 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4201.328 E(kin)=8773.717 temperature=498.463 | | Etotal =-12975.046 grad(E)=35.469 E(BOND)=3259.720 E(ANGL)=2601.951 | | E(DIHE)=1850.279 E(IMPR)=176.709 E(VDW )=763.228 E(ELEC)=-21745.407 | | E(HARM)=0.000 E(CDIH)=19.721 E(NCS )=0.000 E(NOE )=98.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=640.186 E(kin)=88.296 temperature=5.016 | | Etotal =605.932 grad(E)=0.663 E(BOND)=107.799 E(ANGL)=108.564 | | E(DIHE)=25.487 E(IMPR)=16.072 E(VDW )=358.269 E(ELEC)=797.601 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=9.876 | | 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 750669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3749.007 E(kin)=8774.905 temperature=498.530 | | Etotal =-12523.912 grad(E)=35.446 E(BOND)=3241.761 E(ANGL)=2667.865 | | E(DIHE)=1842.658 E(IMPR)=193.762 E(VDW )=543.331 E(ELEC)=-21125.120 | | E(HARM)=0.000 E(CDIH)=18.983 E(NCS )=0.000 E(NOE )=92.849 | | 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)=-3693.279 E(kin)=8812.165 temperature=500.647 | | Etotal =-12505.445 grad(E)=35.808 E(BOND)=3290.688 E(ANGL)=2632.221 | | E(DIHE)=1847.268 E(IMPR)=176.868 E(VDW )=650.170 E(ELEC)=-21221.393 | | E(HARM)=0.000 E(CDIH)=20.026 E(NCS )=0.000 E(NOE )=98.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.038 E(kin)=55.449 temperature=3.150 | | Etotal =69.061 grad(E)=0.334 E(BOND)=70.924 E(ANGL)=51.708 | | E(DIHE)=7.557 E(IMPR)=6.307 E(VDW )=70.173 E(ELEC)=76.626 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=9.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4165.039 E(kin)=8776.463 temperature=498.619 | | Etotal =-12941.503 grad(E)=35.493 E(BOND)=3261.932 E(ANGL)=2604.113 | | E(DIHE)=1850.064 E(IMPR)=176.720 E(VDW )=755.152 E(ELEC)=-21707.977 | | E(HARM)=0.000 E(CDIH)=19.743 E(NCS )=0.000 E(NOE )=98.750 | | 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 700 steps ----------------------- | E(kin)+E(total)=630.737 E(kin)=86.931 temperature=4.939 | | Etotal =596.570 grad(E)=0.651 E(BOND)=105.893 E(ANGL)=105.811 | | E(DIHE)=24.655 E(IMPR)=15.579 E(VDW )=346.970 E(ELEC)=780.615 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=9.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3640.623 E(kin)=8806.987 temperature=500.353 | | Etotal =-12447.610 grad(E)=35.933 E(BOND)=3255.941 E(ANGL)=2627.361 | | E(DIHE)=1857.144 E(IMPR)=173.029 E(VDW )=647.920 E(ELEC)=-21138.623 | | E(HARM)=0.000 E(CDIH)=12.007 E(NCS )=0.000 E(NOE )=117.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3670.108 E(kin)=8789.833 temperature=499.379 | | Etotal =-12459.941 grad(E)=35.828 E(BOND)=3285.985 E(ANGL)=2638.099 | | E(DIHE)=1848.653 E(IMPR)=184.718 E(VDW )=588.995 E(ELEC)=-21123.340 | | E(HARM)=0.000 E(CDIH)=18.407 E(NCS )=0.000 E(NOE )=98.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.717 E(kin)=44.035 temperature=2.502 | | Etotal =53.441 grad(E)=0.219 E(BOND)=73.718 E(ANGL)=46.164 | | E(DIHE)=10.626 E(IMPR)=5.442 E(VDW )=55.538 E(ELEC)=74.221 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=14.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4132.044 E(kin)=8777.355 temperature=498.670 | | Etotal =-12909.399 grad(E)=35.516 E(BOND)=3263.535 E(ANGL)=2606.378 | | E(DIHE)=1849.970 E(IMPR)=177.254 E(VDW )=744.075 E(ELEC)=-21669.001 | | E(HARM)=0.000 E(CDIH)=19.654 E(NCS )=0.000 E(NOE )=98.736 | | 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 750 steps ----------------------- | E(kin)+E(total)=621.815 E(kin)=84.815 temperature=4.819 | | Etotal =588.888 grad(E)=0.637 E(BOND)=104.231 E(ANGL)=103.264 | | E(DIHE)=23.979 E(IMPR)=15.247 E(VDW )=338.062 E(ELEC)=768.355 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=10.235 | | 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 751123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3657.402 E(kin)=8744.471 temperature=496.801 | | Etotal =-12401.873 grad(E)=36.107 E(BOND)=3357.826 E(ANGL)=2643.834 | | E(DIHE)=1853.797 E(IMPR)=181.315 E(VDW )=674.341 E(ELEC)=-21208.291 | | E(HARM)=0.000 E(CDIH)=18.955 E(NCS )=0.000 E(NOE )=76.350 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3653.580 E(kin)=8802.602 temperature=500.104 | | Etotal =-12456.182 grad(E)=35.821 E(BOND)=3287.359 E(ANGL)=2637.474 | | E(DIHE)=1847.271 E(IMPR)=184.046 E(VDW )=637.164 E(ELEC)=-21161.071 | | E(HARM)=0.000 E(CDIH)=20.695 E(NCS )=0.000 E(NOE )=90.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.520 E(kin)=50.361 temperature=2.861 | | Etotal =59.786 grad(E)=0.188 E(BOND)=81.262 E(ANGL)=37.183 | | E(DIHE)=14.191 E(IMPR)=5.666 E(VDW )=39.335 E(ELEC)=59.983 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=8.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4102.140 E(kin)=8778.933 temperature=498.759 | | Etotal =-12881.072 grad(E)=35.535 E(BOND)=3265.024 E(ANGL)=2608.322 | | E(DIHE)=1849.801 E(IMPR)=177.678 E(VDW )=737.393 E(ELEC)=-21637.256 | | E(HARM)=0.000 E(CDIH)=19.719 E(NCS )=0.000 E(NOE )=98.245 | | 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 800 steps ----------------------- | E(kin)+E(total)=613.184 E(kin)=83.305 temperature=4.733 | | Etotal =580.839 grad(E)=0.622 E(BOND)=103.107 E(ANGL)=100.698 | | E(DIHE)=23.496 E(IMPR)=14.922 E(VDW )=328.496 E(ELEC)=754.197 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=10.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3818.394 E(kin)=8855.327 temperature=503.099 | | Etotal =-12673.721 grad(E)=35.159 E(BOND)=3218.962 E(ANGL)=2574.347 | | E(DIHE)=1836.541 E(IMPR)=185.226 E(VDW )=613.934 E(ELEC)=-21196.773 | | E(HARM)=0.000 E(CDIH)=16.162 E(NCS )=0.000 E(NOE )=77.879 | | 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)=-3798.173 E(kin)=8821.457 temperature=501.175 | | Etotal =-12619.630 grad(E)=35.658 E(BOND)=3264.246 E(ANGL)=2630.373 | | E(DIHE)=1826.919 E(IMPR)=185.073 E(VDW )=630.053 E(ELEC)=-21272.887 | | E(HARM)=0.000 E(CDIH)=19.836 E(NCS )=0.000 E(NOE )=96.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.368 E(kin)=64.225 temperature=3.649 | | Etotal =68.545 grad(E)=0.395 E(BOND)=71.406 E(ANGL)=40.124 | | E(DIHE)=9.175 E(IMPR)=6.384 E(VDW )=34.227 E(ELEC)=79.308 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=9.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4084.259 E(kin)=8781.434 temperature=498.901 | | Etotal =-12865.694 grad(E)=35.542 E(BOND)=3264.979 E(ANGL)=2609.619 | | E(DIHE)=1848.455 E(IMPR)=178.113 E(VDW )=731.079 E(ELEC)=-21615.822 | | E(HARM)=0.000 E(CDIH)=19.726 E(NCS )=0.000 E(NOE )=98.158 | | 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 850 steps ----------------------- | E(kin)+E(total)=599.321 E(kin)=82.912 temperature=4.710 | | Etotal =567.088 grad(E)=0.612 E(BOND)=101.517 E(ANGL)=98.312 | | E(DIHE)=23.527 E(IMPR)=14.662 E(VDW )=319.795 E(ELEC)=736.936 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=10.243 | | 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 752299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3717.518 E(kin)=8884.846 temperature=504.776 | | Etotal =-12602.364 grad(E)=35.030 E(BOND)=3152.275 E(ANGL)=2586.990 | | E(DIHE)=1839.312 E(IMPR)=184.868 E(VDW )=667.716 E(ELEC)=-21155.238 | | E(HARM)=0.000 E(CDIH)=15.287 E(NCS )=0.000 E(NOE )=106.425 | | 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)=-3709.618 E(kin)=8788.326 temperature=499.293 | | Etotal =-12497.944 grad(E)=35.744 E(BOND)=3265.397 E(ANGL)=2636.521 | | E(DIHE)=1830.480 E(IMPR)=181.010 E(VDW )=644.288 E(ELEC)=-21169.646 | | E(HARM)=0.000 E(CDIH)=18.410 E(NCS )=0.000 E(NOE )=95.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.170 E(kin)=61.578 temperature=3.498 | | Etotal =64.953 grad(E)=0.350 E(BOND)=83.148 E(ANGL)=55.899 | | E(DIHE)=12.298 E(IMPR)=4.614 E(VDW )=33.553 E(ELEC)=65.707 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=9.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-4063.446 E(kin)=8781.817 temperature=498.923 | | Etotal =-12845.263 grad(E)=35.553 E(BOND)=3265.002 E(ANGL)=2611.114 | | E(DIHE)=1847.456 E(IMPR)=178.274 E(VDW )=726.257 E(ELEC)=-21591.035 | | E(HARM)=0.000 E(CDIH)=19.653 E(NCS )=0.000 E(NOE )=98.015 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=588.829 E(kin)=81.888 temperature=4.652 | | Etotal =557.721 grad(E)=0.602 E(BOND)=100.585 E(ANGL)=96.643 | | E(DIHE)=23.412 E(IMPR)=14.306 E(VDW )=311.520 E(ELEC)=723.594 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=10.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3743.942 E(kin)=8792.864 temperature=499.551 | | Etotal =-12536.806 grad(E)=35.695 E(BOND)=3201.815 E(ANGL)=2668.064 | | E(DIHE)=1848.097 E(IMPR)=203.547 E(VDW )=669.815 E(ELEC)=-21238.742 | | E(HARM)=0.000 E(CDIH)=13.734 E(NCS )=0.000 E(NOE )=96.864 | | 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)=-3738.037 E(kin)=8803.968 temperature=500.182 | | Etotal =-12542.004 grad(E)=35.707 E(BOND)=3255.378 E(ANGL)=2649.310 | | E(DIHE)=1835.619 E(IMPR)=194.992 E(VDW )=703.202 E(ELEC)=-21297.945 | | E(HARM)=0.000 E(CDIH)=22.037 E(NCS )=0.000 E(NOE )=95.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.136 E(kin)=71.321 temperature=4.052 | | Etotal =80.336 grad(E)=0.550 E(BOND)=71.563 E(ANGL)=56.769 | | E(DIHE)=10.154 E(IMPR)=4.392 E(VDW )=24.360 E(ELEC)=70.155 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=8.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-4046.319 E(kin)=8782.983 temperature=498.989 | | Etotal =-12829.302 grad(E)=35.561 E(BOND)=3264.495 E(ANGL)=2613.124 | | E(DIHE)=1846.833 E(IMPR)=179.154 E(VDW )=725.044 E(ELEC)=-21575.609 | | E(HARM)=0.000 E(CDIH)=19.778 E(NCS )=0.000 E(NOE )=97.878 | | 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 950 steps ----------------------- | E(kin)+E(total)=577.753 E(kin)=81.516 temperature=4.631 | | Etotal =547.364 grad(E)=0.601 E(BOND)=99.292 E(ANGL)=95.345 | | E(DIHE)=23.058 E(IMPR)=14.451 E(VDW )=303.307 E(ELEC)=707.512 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=10.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3782.321 E(kin)=8811.589 temperature=500.615 | | Etotal =-12593.910 grad(E)=35.502 E(BOND)=3191.643 E(ANGL)=2598.781 | | E(DIHE)=1836.059 E(IMPR)=194.045 E(VDW )=636.236 E(ELEC)=-21180.200 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=115.531 | | 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)=-3790.714 E(kin)=8806.074 temperature=500.301 | | Etotal =-12596.787 grad(E)=35.588 E(BOND)=3246.282 E(ANGL)=2624.327 | | E(DIHE)=1826.631 E(IMPR)=190.841 E(VDW )=671.469 E(ELEC)=-21276.831 | | E(HARM)=0.000 E(CDIH)=17.358 E(NCS )=0.000 E(NOE )=103.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.078 E(kin)=60.850 temperature=3.457 | | Etotal =60.969 grad(E)=0.380 E(BOND)=68.129 E(ANGL)=56.566 | | E(DIHE)=9.846 E(IMPR)=6.132 E(VDW )=33.812 E(ELEC)=56.007 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=9.621 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-4033.539 E(kin)=8784.137 temperature=499.055 | | Etotal =-12817.676 grad(E)=35.563 E(BOND)=3263.585 E(ANGL)=2613.684 | | E(DIHE)=1845.823 E(IMPR)=179.738 E(VDW )=722.365 E(ELEC)=-21560.670 | | E(HARM)=0.000 E(CDIH)=19.657 E(NCS )=0.000 E(NOE )=98.141 | | 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 1000 steps ----------------------- | E(kin)+E(total)=565.894 E(kin)=80.765 temperature=4.589 | | Etotal =536.079 grad(E)=0.592 E(BOND)=98.050 E(ANGL)=93.819 | | E(DIHE)=23.007 E(IMPR)=14.380 E(VDW )=295.954 E(ELEC)=692.778 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=10.165 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3650.528 E(kin)=8885.889 temperature=504.836 | | Etotal =-12536.416 grad(E)=35.781 E(BOND)=3147.208 E(ANGL)=2654.346 | | E(DIHE)=1844.225 E(IMPR)=178.700 E(VDW )=650.964 E(ELEC)=-21125.250 | | E(HARM)=0.000 E(CDIH)=16.694 E(NCS )=0.000 E(NOE )=96.697 | | 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)=-3709.275 E(kin)=8787.717 temperature=499.258 | | Etotal =-12496.992 grad(E)=35.699 E(BOND)=3253.974 E(ANGL)=2661.321 | | E(DIHE)=1843.423 E(IMPR)=188.528 E(VDW )=678.394 E(ELEC)=-21235.385 | | E(HARM)=0.000 E(CDIH)=17.109 E(NCS )=0.000 E(NOE )=95.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.281 E(kin)=46.530 temperature=2.644 | | Etotal =60.460 grad(E)=0.282 E(BOND)=67.034 E(ANGL)=42.416 | | E(DIHE)=8.362 E(IMPR)=7.596 E(VDW )=16.141 E(ELEC)=62.176 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=8.265 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-4018.098 E(kin)=8784.308 temperature=499.065 | | Etotal =-12802.406 grad(E)=35.569 E(BOND)=3263.127 E(ANGL)=2615.952 | | E(DIHE)=1845.709 E(IMPR)=180.157 E(VDW )=720.271 E(ELEC)=-21545.180 | | E(HARM)=0.000 E(CDIH)=19.536 E(NCS )=0.000 E(NOE )=98.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=556.645 E(kin)=79.474 temperature=4.515 | | Etotal =527.763 grad(E)=0.581 E(BOND)=96.820 E(ANGL)=92.583 | | E(DIHE)=22.533 E(IMPR)=14.254 E(VDW )=288.994 E(ELEC)=679.757 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=10.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3667.724 E(kin)=8855.996 temperature=503.137 | | Etotal =-12523.721 grad(E)=35.603 E(BOND)=3126.633 E(ANGL)=2608.781 | | E(DIHE)=1816.602 E(IMPR)=174.059 E(VDW )=613.041 E(ELEC)=-20993.760 | | E(HARM)=0.000 E(CDIH)=14.478 E(NCS )=0.000 E(NOE )=116.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3752.777 E(kin)=8801.511 temperature=500.042 | | Etotal =-12554.288 grad(E)=35.679 E(BOND)=3238.998 E(ANGL)=2627.046 | | E(DIHE)=1821.295 E(IMPR)=178.952 E(VDW )=616.040 E(ELEC)=-21152.515 | | E(HARM)=0.000 E(CDIH)=16.652 E(NCS )=0.000 E(NOE )=99.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.630 E(kin)=61.579 temperature=3.499 | | Etotal =69.559 grad(E)=0.164 E(BOND)=62.991 E(ANGL)=31.810 | | E(DIHE)=7.657 E(IMPR)=3.932 E(VDW )=22.524 E(ELEC)=96.030 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=7.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4006.038 E(kin)=8785.090 temperature=499.109 | | Etotal =-12791.128 grad(E)=35.574 E(BOND)=3262.030 E(ANGL)=2616.457 | | E(DIHE)=1844.599 E(IMPR)=180.102 E(VDW )=715.534 E(ELEC)=-21527.332 | | E(HARM)=0.000 E(CDIH)=19.405 E(NCS )=0.000 E(NOE )=98.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=546.734 E(kin)=78.830 temperature=4.479 | | Etotal =518.425 grad(E)=0.570 E(BOND)=95.675 E(ANGL)=90.737 | | E(DIHE)=22.653 E(IMPR)=13.954 E(VDW )=283.224 E(ELEC)=669.460 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=9.989 | | 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 758896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3747.138 E(kin)=8872.476 temperature=504.074 | | Etotal =-12619.615 grad(E)=35.485 E(BOND)=3229.171 E(ANGL)=2593.902 | | E(DIHE)=1829.341 E(IMPR)=190.054 E(VDW )=633.356 E(ELEC)=-21206.930 | | E(HARM)=0.000 E(CDIH)=20.620 E(NCS )=0.000 E(NOE )=90.872 | | 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)=-3686.637 E(kin)=8810.290 temperature=500.541 | | Etotal =-12496.927 grad(E)=35.721 E(BOND)=3257.148 E(ANGL)=2609.869 | | E(DIHE)=1829.260 E(IMPR)=181.391 E(VDW )=606.649 E(ELEC)=-21090.928 | | E(HARM)=0.000 E(CDIH)=18.677 E(NCS )=0.000 E(NOE )=91.008 | | 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)=27.832 E(kin)=54.119 temperature=3.075 | | Etotal =60.613 grad(E)=0.217 E(BOND)=64.308 E(ANGL)=42.935 | | E(DIHE)=16.689 E(IMPR)=7.683 E(VDW )=26.238 E(ELEC)=76.735 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=10.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3992.151 E(kin)=8786.185 temperature=499.171 | | Etotal =-12778.336 grad(E)=35.581 E(BOND)=3261.818 E(ANGL)=2616.170 | | E(DIHE)=1843.932 E(IMPR)=180.158 E(VDW )=710.799 E(ELEC)=-21508.358 | | E(HARM)=0.000 E(CDIH)=19.373 E(NCS )=0.000 E(NOE )=97.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=538.700 E(kin)=78.088 temperature=4.436 | | Etotal =510.723 grad(E)=0.560 E(BOND)=94.533 E(ANGL)=89.203 | | E(DIHE)=22.644 E(IMPR)=13.743 E(VDW )=277.941 E(ELEC)=660.959 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=10.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3597.236 E(kin)=8752.205 temperature=497.241 | | Etotal =-12349.441 grad(E)=36.229 E(BOND)=3294.257 E(ANGL)=2668.504 | | E(DIHE)=1828.838 E(IMPR)=182.024 E(VDW )=690.556 E(ELEC)=-21124.943 | | E(HARM)=0.000 E(CDIH)=14.768 E(NCS )=0.000 E(NOE )=96.554 | | 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)=-3680.074 E(kin)=8781.890 temperature=498.927 | | Etotal =-12461.964 grad(E)=35.772 E(BOND)=3250.818 E(ANGL)=2603.156 | | E(DIHE)=1845.216 E(IMPR)=187.140 E(VDW )=683.827 E(ELEC)=-21144.569 | | E(HARM)=0.000 E(CDIH)=20.364 E(NCS )=0.000 E(NOE )=92.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.006 E(kin)=62.898 temperature=3.573 | | Etotal =85.376 grad(E)=0.451 E(BOND)=61.499 E(ANGL)=56.196 | | E(DIHE)=7.953 E(IMPR)=3.965 E(VDW )=22.763 E(ELEC)=67.576 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=11.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3979.148 E(kin)=8786.006 temperature=499.161 | | Etotal =-12765.154 grad(E)=35.589 E(BOND)=3261.360 E(ANGL)=2615.628 | | E(DIHE)=1843.986 E(IMPR)=180.449 E(VDW )=709.676 E(ELEC)=-21493.200 | | E(HARM)=0.000 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=97.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=531.155 E(kin)=77.520 temperature=4.404 | | Etotal =504.252 grad(E)=0.557 E(BOND)=93.416 E(ANGL)=88.114 | | E(DIHE)=22.228 E(IMPR)=13.550 E(VDW )=272.182 E(ELEC)=651.259 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=10.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3625.061 E(kin)=8771.707 temperature=498.349 | | Etotal =-12396.768 grad(E)=36.093 E(BOND)=3264.909 E(ANGL)=2715.474 | | E(DIHE)=1819.637 E(IMPR)=182.936 E(VDW )=642.697 E(ELEC)=-21138.883 | | E(HARM)=0.000 E(CDIH)=22.773 E(NCS )=0.000 E(NOE )=93.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3609.799 E(kin)=8805.224 temperature=500.253 | | Etotal =-12415.023 grad(E)=35.804 E(BOND)=3259.454 E(ANGL)=2609.016 | | E(DIHE)=1830.732 E(IMPR)=178.170 E(VDW )=673.259 E(ELEC)=-21082.043 | | E(HARM)=0.000 E(CDIH)=18.257 E(NCS )=0.000 E(NOE )=98.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.758 E(kin)=53.136 temperature=3.019 | | Etotal =57.857 grad(E)=0.417 E(BOND)=57.942 E(ANGL)=55.415 | | E(DIHE)=9.806 E(IMPR)=5.540 E(VDW )=21.687 E(ELEC)=49.906 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=3.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3964.374 E(kin)=8786.775 temperature=499.205 | | Etotal =-12751.149 grad(E)=35.597 E(BOND)=3261.283 E(ANGL)=2615.364 | | E(DIHE)=1843.456 E(IMPR)=180.358 E(VDW )=708.219 E(ELEC)=-21476.754 | | E(HARM)=0.000 E(CDIH)=19.368 E(NCS )=0.000 E(NOE )=97.557 | | 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 1250 steps ----------------------- | E(kin)+E(total)=525.440 E(kin)=76.786 temperature=4.362 | | Etotal =498.940 grad(E)=0.554 E(BOND)=92.260 E(ANGL)=87.052 | | E(DIHE)=22.021 E(IMPR)=13.330 E(VDW )=266.814 E(ELEC)=643.245 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3532.146 E(kin)=8777.160 temperature=498.659 | | Etotal =-12309.306 grad(E)=36.035 E(BOND)=3201.816 E(ANGL)=2673.988 | | E(DIHE)=1818.421 E(IMPR)=211.002 E(VDW )=537.313 E(ELEC)=-20876.310 | | E(HARM)=0.000 E(CDIH)=26.427 E(NCS )=0.000 E(NOE )=98.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3572.460 E(kin)=8790.194 temperature=499.399 | | Etotal =-12362.654 grad(E)=35.856 E(BOND)=3258.007 E(ANGL)=2602.754 | | E(DIHE)=1827.773 E(IMPR)=191.716 E(VDW )=626.293 E(ELEC)=-20986.003 | | E(HARM)=0.000 E(CDIH)=23.414 E(NCS )=0.000 E(NOE )=93.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.750 E(kin)=70.408 temperature=4.000 | | Etotal =92.169 grad(E)=0.330 E(BOND)=63.768 E(ANGL)=44.153 | | E(DIHE)=15.474 E(IMPR)=11.329 E(VDW )=76.657 E(ELEC)=130.492 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=7.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3949.300 E(kin)=8786.907 temperature=499.212 | | Etotal =-12736.207 grad(E)=35.607 E(BOND)=3261.157 E(ANGL)=2614.879 | | E(DIHE)=1842.853 E(IMPR)=180.795 E(VDW )=705.068 E(ELEC)=-21457.878 | | E(HARM)=0.000 E(CDIH)=19.524 E(NCS )=0.000 E(NOE )=97.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=520.889 E(kin)=76.553 temperature=4.349 | | Etotal =495.252 grad(E)=0.549 E(BOND)=91.331 E(ANGL)=85.833 | | E(DIHE)=22.013 E(IMPR)=13.437 E(VDW )=262.537 E(ELEC)=638.288 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=10.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3620.931 E(kin)=8717.568 temperature=495.273 | | Etotal =-12338.499 grad(E)=35.794 E(BOND)=3272.637 E(ANGL)=2663.766 | | E(DIHE)=1854.203 E(IMPR)=185.671 E(VDW )=559.237 E(ELEC)=-20992.664 | | E(HARM)=0.000 E(CDIH)=33.633 E(NCS )=0.000 E(NOE )=85.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3606.398 E(kin)=8808.065 temperature=500.414 | | Etotal =-12414.463 grad(E)=35.813 E(BOND)=3246.407 E(ANGL)=2580.236 | | E(DIHE)=1833.738 E(IMPR)=186.361 E(VDW )=560.686 E(ELEC)=-20939.408 | | E(HARM)=0.000 E(CDIH)=18.492 E(NCS )=0.000 E(NOE )=99.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.821 E(kin)=55.256 temperature=3.139 | | Etotal =67.645 grad(E)=0.214 E(BOND)=58.401 E(ANGL)=51.899 | | E(DIHE)=11.858 E(IMPR)=5.175 E(VDW )=14.390 E(ELEC)=46.509 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=9.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3936.600 E(kin)=8787.690 temperature=499.257 | | Etotal =-12724.290 grad(E)=35.615 E(BOND)=3260.611 E(ANGL)=2613.596 | | E(DIHE)=1842.515 E(IMPR)=181.001 E(VDW )=699.720 E(ELEC)=-21438.676 | | E(HARM)=0.000 E(CDIH)=19.486 E(NCS )=0.000 E(NOE )=97.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=515.330 E(kin)=75.976 temperature=4.316 | | Etotal =489.951 grad(E)=0.542 E(BOND)=90.369 E(ANGL)=85.071 | | E(DIHE)=21.790 E(IMPR)=13.266 E(VDW )=259.083 E(ELEC)=634.027 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=10.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3641.348 E(kin)=8779.237 temperature=498.777 | | Etotal =-12420.585 grad(E)=35.836 E(BOND)=3282.229 E(ANGL)=2642.438 | | E(DIHE)=1817.350 E(IMPR)=190.333 E(VDW )=616.637 E(ELEC)=-21064.834 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=85.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3584.877 E(kin)=8806.100 temperature=500.303 | | Etotal =-12390.977 grad(E)=35.788 E(BOND)=3251.435 E(ANGL)=2626.995 | | E(DIHE)=1832.709 E(IMPR)=189.778 E(VDW )=612.245 E(ELEC)=-21014.725 | | E(HARM)=0.000 E(CDIH)=18.905 E(NCS )=0.000 E(NOE )=91.682 | | 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)=47.981 E(kin)=51.814 temperature=2.944 | | Etotal =68.663 grad(E)=0.147 E(BOND)=68.245 E(ANGL)=39.257 | | E(DIHE)=15.436 E(IMPR)=6.720 E(VDW )=15.276 E(ELEC)=49.838 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=4.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3924.038 E(kin)=8788.348 temperature=499.294 | | Etotal =-12712.386 grad(E)=35.621 E(BOND)=3260.283 E(ANGL)=2614.074 | | E(DIHE)=1842.165 E(IMPR)=181.314 E(VDW )=696.596 E(ELEC)=-21423.535 | | E(HARM)=0.000 E(CDIH)=19.465 E(NCS )=0.000 E(NOE )=97.251 | | 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 1400 steps ----------------------- | E(kin)+E(total)=510.317 E(kin)=75.324 temperature=4.279 | | Etotal =485.255 grad(E)=0.534 E(BOND)=89.689 E(ANGL)=83.904 | | E(DIHE)=21.672 E(IMPR)=13.189 E(VDW )=254.948 E(ELEC)=627.624 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=9.911 | | 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 758641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3519.618 E(kin)=8855.920 temperature=503.133 | | Etotal =-12375.539 grad(E)=35.801 E(BOND)=3271.396 E(ANGL)=2579.229 | | E(DIHE)=1829.216 E(IMPR)=183.506 E(VDW )=590.919 E(ELEC)=-20953.790 | | E(HARM)=0.000 E(CDIH)=33.612 E(NCS )=0.000 E(NOE )=90.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3550.296 E(kin)=8788.185 temperature=499.285 | | Etotal =-12338.481 grad(E)=35.783 E(BOND)=3259.812 E(ANGL)=2615.594 | | E(DIHE)=1812.001 E(IMPR)=192.083 E(VDW )=610.725 E(ELEC)=-20949.765 | | E(HARM)=0.000 E(CDIH)=21.231 E(NCS )=0.000 E(NOE )=99.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.789 E(kin)=51.818 temperature=2.944 | | Etotal =58.679 grad(E)=0.212 E(BOND)=51.672 E(ANGL)=46.506 | | E(DIHE)=12.270 E(IMPR)=5.113 E(VDW )=49.787 E(ELEC)=65.390 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=10.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3911.151 E(kin)=8788.342 temperature=499.294 | | Etotal =-12699.493 grad(E)=35.627 E(BOND)=3260.267 E(ANGL)=2614.126 | | E(DIHE)=1841.125 E(IMPR)=181.686 E(VDW )=693.635 E(ELEC)=-21407.198 | | E(HARM)=0.000 E(CDIH)=19.526 E(NCS )=0.000 E(NOE )=97.340 | | 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 1450 steps ----------------------- | E(kin)+E(total)=506.132 E(kin)=74.637 temperature=4.240 | | Etotal =481.795 grad(E)=0.527 E(BOND)=88.650 E(ANGL)=82.896 | | E(DIHE)=22.112 E(IMPR)=13.142 E(VDW )=251.174 E(ELEC)=622.855 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=9.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3436.609 E(kin)=8843.762 temperature=502.442 | | Etotal =-12280.372 grad(E)=35.741 E(BOND)=3338.213 E(ANGL)=2622.736 | | E(DIHE)=1811.021 E(IMPR)=193.917 E(VDW )=509.956 E(ELEC)=-20876.125 | | E(HARM)=0.000 E(CDIH)=19.572 E(NCS )=0.000 E(NOE )=100.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3486.043 E(kin)=8789.386 temperature=499.353 | | Etotal =-12275.429 grad(E)=35.857 E(BOND)=3254.864 E(ANGL)=2645.216 | | E(DIHE)=1834.945 E(IMPR)=184.955 E(VDW )=558.682 E(ELEC)=-20872.596 | | E(HARM)=0.000 E(CDIH)=19.654 E(NCS )=0.000 E(NOE )=98.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.187 E(kin)=50.219 temperature=2.853 | | Etotal =67.947 grad(E)=0.259 E(BOND)=53.812 E(ANGL)=51.939 | | E(DIHE)=17.774 E(IMPR)=3.956 E(VDW )=31.567 E(ELEC)=62.132 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=5.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3896.981 E(kin)=8788.377 temperature=499.296 | | Etotal =-12685.357 grad(E)=35.634 E(BOND)=3260.087 E(ANGL)=2615.163 | | E(DIHE)=1840.919 E(IMPR)=181.795 E(VDW )=689.137 E(ELEC)=-21389.378 | | E(HARM)=0.000 E(CDIH)=19.530 E(NCS )=0.000 E(NOE )=97.390 | | 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 1500 steps ----------------------- | E(kin)+E(total)=503.522 E(kin)=73.953 temperature=4.202 | | Etotal =479.935 grad(E)=0.522 E(BOND)=87.717 E(ANGL)=82.242 | | E(DIHE)=22.009 E(IMPR)=12.955 E(VDW )=248.204 E(ELEC)=619.964 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=9.831 | | 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 757875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3457.988 E(kin)=8743.589 temperature=496.751 | | Etotal =-12201.577 grad(E)=35.674 E(BOND)=3353.314 E(ANGL)=2631.982 | | E(DIHE)=1835.910 E(IMPR)=183.982 E(VDW )=561.688 E(ELEC)=-20845.713 | | E(HARM)=0.000 E(CDIH)=14.245 E(NCS )=0.000 E(NOE )=63.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3437.088 E(kin)=8800.946 temperature=500.010 | | Etotal =-12238.034 grad(E)=35.854 E(BOND)=3252.042 E(ANGL)=2606.086 | | E(DIHE)=1833.465 E(IMPR)=188.761 E(VDW )=510.414 E(ELEC)=-20739.360 | | E(HARM)=0.000 E(CDIH)=19.081 E(NCS )=0.000 E(NOE )=91.475 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.338 E(kin)=59.704 temperature=3.392 | | Etotal =62.776 grad(E)=0.234 E(BOND)=55.597 E(ANGL)=48.117 | | E(DIHE)=14.626 E(IMPR)=6.386 E(VDW )=22.401 E(ELEC)=59.987 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=10.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3882.145 E(kin)=8788.782 temperature=499.319 | | Etotal =-12670.928 grad(E)=35.641 E(BOND)=3259.827 E(ANGL)=2614.870 | | E(DIHE)=1840.678 E(IMPR)=182.019 E(VDW )=683.372 E(ELEC)=-21368.409 | | E(HARM)=0.000 E(CDIH)=19.516 E(NCS )=0.000 E(NOE )=97.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=501.986 E(kin)=73.570 temperature=4.180 | | Etotal =478.833 grad(E)=0.516 E(BOND)=86.878 E(ANGL)=81.381 | | E(DIHE)=21.850 E(IMPR)=12.855 E(VDW )=246.235 E(ELEC)=620.695 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=9.918 | | 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 756955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3650.107 E(kin)=8779.735 temperature=498.805 | | Etotal =-12429.841 grad(E)=35.595 E(BOND)=3339.706 E(ANGL)=2588.313 | | E(DIHE)=1838.215 E(IMPR)=190.494 E(VDW )=700.661 E(ELEC)=-21194.554 | | E(HARM)=0.000 E(CDIH)=25.394 E(NCS )=0.000 E(NOE )=81.929 | | 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)=-3503.931 E(kin)=8825.617 temperature=501.412 | | Etotal =-12329.549 grad(E)=35.815 E(BOND)=3259.417 E(ANGL)=2599.786 | | E(DIHE)=1833.082 E(IMPR)=181.396 E(VDW )=697.314 E(ELEC)=-21011.159 | | E(HARM)=0.000 E(CDIH)=20.619 E(NCS )=0.000 E(NOE )=89.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.509 E(kin)=51.090 temperature=2.903 | | Etotal =92.736 grad(E)=0.219 E(BOND)=46.122 E(ANGL)=40.234 | | E(DIHE)=4.050 E(IMPR)=7.057 E(VDW )=85.007 E(ELEC)=143.594 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=9.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3870.326 E(kin)=8789.933 temperature=499.384 | | Etotal =-12660.260 grad(E)=35.647 E(BOND)=3259.815 E(ANGL)=2614.399 | | E(DIHE)=1840.441 E(IMPR)=182.000 E(VDW )=683.807 E(ELEC)=-21357.245 | | E(HARM)=0.000 E(CDIH)=19.550 E(NCS )=0.000 E(NOE )=96.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=498.590 E(kin)=73.254 temperature=4.162 | | Etotal =475.303 grad(E)=0.510 E(BOND)=85.898 E(ANGL)=80.457 | | E(DIHE)=21.558 E(IMPR)=12.714 E(VDW )=242.834 E(ELEC)=614.598 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=9.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3452.843 E(kin)=8779.013 temperature=498.764 | | Etotal =-12231.857 grad(E)=36.054 E(BOND)=3331.049 E(ANGL)=2608.296 | | E(DIHE)=1850.802 E(IMPR)=182.162 E(VDW )=559.126 E(ELEC)=-20859.147 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=80.698 | | 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)=-3559.694 E(kin)=8777.832 temperature=498.697 | | Etotal =-12337.526 grad(E)=35.697 E(BOND)=3231.993 E(ANGL)=2618.462 | | E(DIHE)=1837.469 E(IMPR)=196.774 E(VDW )=610.961 E(ELEC)=-20946.828 | | E(HARM)=0.000 E(CDIH)=19.801 E(NCS )=0.000 E(NOE )=93.841 | | 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)=61.984 E(kin)=38.283 temperature=2.175 | | Etotal =73.216 grad(E)=0.152 E(BOND)=51.300 E(ANGL)=31.335 | | E(DIHE)=7.715 E(IMPR)=6.941 E(VDW )=52.681 E(ELEC)=120.034 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=11.179 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3860.913 E(kin)=8789.567 temperature=499.363 | | Etotal =-12650.480 grad(E)=35.648 E(BOND)=3258.972 E(ANGL)=2614.522 | | E(DIHE)=1840.351 E(IMPR)=182.448 E(VDW )=681.600 E(ELEC)=-21344.809 | | E(HARM)=0.000 E(CDIH)=19.558 E(NCS )=0.000 E(NOE )=96.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=493.975 E(kin)=72.472 temperature=4.117 | | Etotal =471.476 grad(E)=0.503 E(BOND)=85.190 E(ANGL)=79.419 | | E(DIHE)=21.278 E(IMPR)=12.831 E(VDW )=239.628 E(ELEC)=609.648 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=10.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3492.096 E(kin)=8893.512 temperature=505.269 | | Etotal =-12385.608 grad(E)=35.433 E(BOND)=3234.191 E(ANGL)=2567.682 | | E(DIHE)=1830.665 E(IMPR)=208.045 E(VDW )=525.071 E(ELEC)=-20859.028 | | E(HARM)=0.000 E(CDIH)=17.319 E(NCS )=0.000 E(NOE )=90.448 | | 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)=-3506.346 E(kin)=8806.847 temperature=500.345 | | Etotal =-12313.193 grad(E)=35.700 E(BOND)=3244.349 E(ANGL)=2596.817 | | E(DIHE)=1845.377 E(IMPR)=186.770 E(VDW )=529.789 E(ELEC)=-20828.640 | | E(HARM)=0.000 E(CDIH)=18.852 E(NCS )=0.000 E(NOE )=93.493 | | 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)=21.688 E(kin)=46.372 temperature=2.635 | | Etotal =43.776 grad(E)=0.159 E(BOND)=42.525 E(ANGL)=34.209 | | E(DIHE)=10.879 E(IMPR)=8.697 E(VDW )=16.787 E(ELEC)=29.903 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=7.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3850.485 E(kin)=8790.075 temperature=499.392 | | Etotal =-12640.560 grad(E)=35.650 E(BOND)=3258.542 E(ANGL)=2614.001 | | E(DIHE)=1840.499 E(IMPR)=182.575 E(VDW )=677.135 E(ELEC)=-21329.627 | | E(HARM)=0.000 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=96.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=490.344 E(kin)=71.899 temperature=4.085 | | Etotal =468.034 grad(E)=0.497 E(BOND)=84.280 E(ANGL)=78.519 | | E(DIHE)=21.062 E(IMPR)=12.749 E(VDW )=237.484 E(ELEC)=606.936 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=9.995 | | 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 754729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3598.221 E(kin)=8737.809 temperature=496.423 | | Etotal =-12336.029 grad(E)=35.791 E(BOND)=3279.599 E(ANGL)=2598.323 | | E(DIHE)=1825.109 E(IMPR)=192.513 E(VDW )=628.464 E(ELEC)=-20974.453 | | E(HARM)=0.000 E(CDIH)=21.018 E(NCS )=0.000 E(NOE )=93.397 | | 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)=-3589.397 E(kin)=8810.926 temperature=500.577 | | Etotal =-12400.322 grad(E)=35.697 E(BOND)=3229.626 E(ANGL)=2585.549 | | E(DIHE)=1829.689 E(IMPR)=195.360 E(VDW )=576.282 E(ELEC)=-20930.196 | | E(HARM)=0.000 E(CDIH)=19.158 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)=33.236 E(kin)=35.069 temperature=1.992 | | Etotal =33.898 grad(E)=0.122 E(BOND)=52.058 E(ANGL)=43.158 | | E(DIHE)=4.395 E(IMPR)=7.272 E(VDW )=47.282 E(ELEC)=45.681 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=6.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3843.025 E(kin)=8790.671 temperature=499.426 | | Etotal =-12633.696 grad(E)=35.651 E(BOND)=3257.715 E(ANGL)=2613.188 | | E(DIHE)=1840.190 E(IMPR)=182.940 E(VDW )=674.253 E(ELEC)=-21318.215 | | E(HARM)=0.000 E(CDIH)=19.526 E(NCS )=0.000 E(NOE )=96.706 | | 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 1750 steps ----------------------- | E(kin)+E(total)=485.274 E(kin)=71.197 temperature=4.045 | | Etotal =463.068 grad(E)=0.490 E(BOND)=83.671 E(ANGL)=77.877 | | E(DIHE)=20.851 E(IMPR)=12.804 E(VDW )=234.806 E(ELEC)=601.942 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=9.918 | | 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 754096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3615.347 E(kin)=8746.988 temperature=496.944 | | Etotal =-12362.335 grad(E)=36.040 E(BOND)=3251.402 E(ANGL)=2562.406 | | E(DIHE)=1823.270 E(IMPR)=201.445 E(VDW )=621.726 E(ELEC)=-20918.760 | | E(HARM)=0.000 E(CDIH)=18.056 E(NCS )=0.000 E(NOE )=78.120 | | 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)=-3575.593 E(kin)=8804.798 temperature=500.229 | | Etotal =-12380.391 grad(E)=35.656 E(BOND)=3234.049 E(ANGL)=2557.186 | | E(DIHE)=1823.499 E(IMPR)=200.289 E(VDW )=665.945 E(ELEC)=-20967.968 | | E(HARM)=0.000 E(CDIH)=19.643 E(NCS )=0.000 E(NOE )=86.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.221 E(kin)=47.997 temperature=2.727 | | Etotal =64.710 grad(E)=0.276 E(BOND)=43.942 E(ANGL)=45.602 | | E(DIHE)=10.237 E(IMPR)=9.505 E(VDW )=19.893 E(ELEC)=37.760 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=5.094 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3835.596 E(kin)=8791.063 temperature=499.448 | | Etotal =-12626.659 grad(E)=35.651 E(BOND)=3257.058 E(ANGL)=2611.633 | | E(DIHE)=1839.726 E(IMPR)=183.422 E(VDW )=674.022 E(ELEC)=-21308.486 | | E(HARM)=0.000 E(CDIH)=19.529 E(NCS )=0.000 E(NOE )=96.436 | | 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 1800 steps ----------------------- | E(kin)+E(total)=480.555 E(kin)=70.694 temperature=4.016 | | Etotal =458.611 grad(E)=0.486 E(BOND)=82.916 E(ANGL)=77.710 | | E(DIHE)=20.811 E(IMPR)=13.039 E(VDW )=231.549 E(ELEC)=596.341 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=9.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3456.867 E(kin)=8636.251 temperature=490.653 | | Etotal =-12093.118 grad(E)=36.360 E(BOND)=3281.745 E(ANGL)=2602.179 | | E(DIHE)=1830.973 E(IMPR)=195.724 E(VDW )=568.141 E(ELEC)=-20679.900 | | E(HARM)=0.000 E(CDIH)=25.061 E(NCS )=0.000 E(NOE )=82.959 | | 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)=-3503.351 E(kin)=8778.538 temperature=498.737 | | Etotal =-12281.889 grad(E)=35.760 E(BOND)=3235.340 E(ANGL)=2566.152 | | E(DIHE)=1837.407 E(IMPR)=194.517 E(VDW )=577.848 E(ELEC)=-20807.444 | | E(HARM)=0.000 E(CDIH)=19.732 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.550 E(kin)=55.884 temperature=3.175 | | Etotal =71.617 grad(E)=0.304 E(BOND)=47.122 E(ANGL)=52.292 | | E(DIHE)=8.686 E(IMPR)=11.470 E(VDW )=16.941 E(ELEC)=33.402 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=11.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3826.617 E(kin)=8790.725 temperature=499.429 | | Etotal =-12617.341 grad(E)=35.654 E(BOND)=3256.471 E(ANGL)=2610.403 | | E(DIHE)=1839.663 E(IMPR)=183.722 E(VDW )=671.423 E(ELEC)=-21294.944 | | E(HARM)=0.000 E(CDIH)=19.535 E(NCS )=0.000 E(NOE )=96.385 | | 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 1850 steps ----------------------- | E(kin)+E(total)=477.165 E(kin)=70.364 temperature=3.998 | | Etotal =455.965 grad(E)=0.482 E(BOND)=82.230 E(ANGL)=77.485 | | E(DIHE)=20.581 E(IMPR)=13.123 E(VDW )=228.947 E(ELEC)=593.837 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=10.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3553.086 E(kin)=8788.948 temperature=499.328 | | Etotal =-12342.034 grad(E)=35.501 E(BOND)=3186.104 E(ANGL)=2561.902 | | E(DIHE)=1822.351 E(IMPR)=178.885 E(VDW )=595.688 E(ELEC)=-20801.565 | | E(HARM)=0.000 E(CDIH)=24.778 E(NCS )=0.000 E(NOE )=89.822 | | 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)=-3466.111 E(kin)=8814.924 temperature=500.804 | | Etotal =-12281.035 grad(E)=35.783 E(BOND)=3231.992 E(ANGL)=2559.046 | | E(DIHE)=1827.820 E(IMPR)=177.049 E(VDW )=572.930 E(ELEC)=-20759.437 | | E(HARM)=0.000 E(CDIH)=16.994 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)=57.869 E(kin)=60.396 temperature=3.431 | | Etotal =87.913 grad(E)=0.438 E(BOND)=56.246 E(ANGL)=61.481 | | E(DIHE)=9.417 E(IMPR)=8.164 E(VDW )=42.818 E(ELEC)=68.196 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=13.572 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3817.130 E(kin)=8791.361 temperature=499.465 | | Etotal =-12608.491 grad(E)=35.658 E(BOND)=3255.827 E(ANGL)=2609.052 | | E(DIHE)=1839.352 E(IMPR)=183.546 E(VDW )=668.831 E(ELEC)=-21280.852 | | E(HARM)=0.000 E(CDIH)=19.468 E(NCS )=0.000 E(NOE )=96.285 | | 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 1900 steps ----------------------- | E(kin)+E(total)=474.461 E(kin)=70.226 temperature=3.990 | | Etotal =453.359 grad(E)=0.481 E(BOND)=81.746 E(ANGL)=77.543 | | E(DIHE)=20.454 E(IMPR)=13.061 E(VDW )=226.571 E(ELEC)=592.311 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=10.138 | | 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 753224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3411.846 E(kin)=8844.487 temperature=502.484 | | Etotal =-12256.333 grad(E)=35.163 E(BOND)=3170.299 E(ANGL)=2574.047 | | E(DIHE)=1850.202 E(IMPR)=205.821 E(VDW )=496.235 E(ELEC)=-20661.730 | | E(HARM)=0.000 E(CDIH)=12.899 E(NCS )=0.000 E(NOE )=95.896 | | 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)=-3533.785 E(kin)=8782.572 temperature=498.966 | | Etotal =-12316.357 grad(E)=35.731 E(BOND)=3225.865 E(ANGL)=2550.657 | | E(DIHE)=1828.602 E(IMPR)=197.160 E(VDW )=522.095 E(ELEC)=-20759.331 | | E(HARM)=0.000 E(CDIH)=17.541 E(NCS )=0.000 E(NOE )=101.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.663 E(kin)=75.827 temperature=4.308 | | Etotal =99.318 grad(E)=0.478 E(BOND)=48.978 E(ANGL)=63.852 | | E(DIHE)=9.988 E(IMPR)=11.713 E(VDW )=57.128 E(ELEC)=72.272 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=6.957 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3809.864 E(kin)=8791.136 temperature=499.453 | | Etotal =-12601.000 grad(E)=35.659 E(BOND)=3255.059 E(ANGL)=2607.555 | | E(DIHE)=1839.076 E(IMPR)=183.895 E(VDW )=665.069 E(ELEC)=-21267.479 | | E(HARM)=0.000 E(CDIH)=19.419 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=470.530 E(kin)=70.389 temperature=3.999 | | Etotal =450.166 grad(E)=0.481 E(BOND)=81.210 E(ANGL)=77.772 | | E(DIHE)=20.324 E(IMPR)=13.205 E(VDW )=225.033 E(ELEC)=590.564 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=10.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3541.115 E(kin)=8835.297 temperature=501.961 | | Etotal =-12376.412 grad(E)=35.534 E(BOND)=3225.017 E(ANGL)=2533.601 | | E(DIHE)=1851.296 E(IMPR)=203.621 E(VDW )=546.282 E(ELEC)=-20851.154 | | E(HARM)=0.000 E(CDIH)=14.461 E(NCS )=0.000 E(NOE )=100.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3453.634 E(kin)=8819.515 temperature=501.065 | | Etotal =-12273.148 grad(E)=35.786 E(BOND)=3238.226 E(ANGL)=2587.033 | | E(DIHE)=1843.738 E(IMPR)=200.310 E(VDW )=587.466 E(ELEC)=-20847.412 | | E(HARM)=0.000 E(CDIH)=20.916 E(NCS )=0.000 E(NOE )=96.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.818 E(kin)=65.788 temperature=3.738 | | Etotal =79.077 grad(E)=0.478 E(BOND)=52.699 E(ANGL)=63.203 | | E(DIHE)=6.858 E(IMPR)=4.895 E(VDW )=30.923 E(ELEC)=70.791 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=4.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3800.959 E(kin)=8791.846 temperature=499.493 | | Etotal =-12592.804 grad(E)=35.663 E(BOND)=3254.638 E(ANGL)=2607.041 | | E(DIHE)=1839.193 E(IMPR)=184.306 E(VDW )=663.129 E(ELEC)=-21256.978 | | E(HARM)=0.000 E(CDIH)=19.456 E(NCS )=0.000 E(NOE )=96.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=467.960 E(kin)=70.417 temperature=4.001 | | Etotal =447.616 grad(E)=0.482 E(BOND)=80.663 E(ANGL)=77.507 | | E(DIHE)=20.111 E(IMPR)=13.310 E(VDW )=222.586 E(ELEC)=586.919 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=9.994 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : -0.05371 -0.00907 0.00310 ang. mom. [amu A/ps] : 112082.05950 197076.79338 118954.89717 kin. ener. [Kcal/mol] : 1.05040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/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 14983 exclusions, 5043 interactions(1-4) and 9940 GB exclusions NBONDS: found 754381 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)=-701.820 E(kin)=8850.559 temperature=502.829 | | Etotal =-9552.379 grad(E)=45.206 E(BOND)=4674.949 E(ANGL)=2592.056 | | E(DIHE)=3085.494 E(IMPR)=285.070 E(VDW )=546.282 E(ELEC)=-20851.154 | | E(HARM)=0.000 E(CDIH)=14.461 E(NCS )=0.000 E(NOE )=100.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2176.536 E(kin)=8855.340 temperature=503.100 | | Etotal =-11031.876 grad(E)=39.135 E(BOND)=3335.793 E(ANGL)=2467.422 | | E(DIHE)=2917.771 E(IMPR)=244.911 E(VDW )=598.708 E(ELEC)=-20713.774 | | E(HARM)=0.000 E(CDIH)=21.647 E(NCS )=0.000 E(NOE )=95.646 | | 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)=-1935.993 E(kin)=8968.913 temperature=509.553 | | Etotal =-10904.907 grad(E)=39.884 E(BOND)=3463.594 E(ANGL)=2514.953 | | E(DIHE)=2965.492 E(IMPR)=257.105 E(VDW )=609.651 E(ELEC)=-20834.847 | | E(HARM)=0.000 E(CDIH)=20.712 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=366.015 E(kin)=280.500 temperature=15.936 | | Etotal =207.911 grad(E)=1.112 E(BOND)=168.578 E(ANGL)=73.022 | | E(DIHE)=40.925 E(IMPR)=14.116 E(VDW )=44.001 E(ELEC)=62.740 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=5.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2231.702 E(kin)=8834.603 temperature=501.922 | | Etotal =-11066.305 grad(E)=39.255 E(BOND)=3348.029 E(ANGL)=2480.002 | | E(DIHE)=2898.409 E(IMPR)=216.813 E(VDW )=652.533 E(ELEC)=-20754.937 | | E(HARM)=0.000 E(CDIH)=12.888 E(NCS )=0.000 E(NOE )=79.958 | | 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)=-2184.958 E(kin)=8808.321 temperature=500.429 | | Etotal =-10993.279 grad(E)=39.528 E(BOND)=3389.890 E(ANGL)=2486.109 | | E(DIHE)=2920.054 E(IMPR)=239.858 E(VDW )=579.955 E(ELEC)=-20726.565 | | E(HARM)=0.000 E(CDIH)=18.947 E(NCS )=0.000 E(NOE )=98.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.918 E(kin)=75.043 temperature=4.263 | | Etotal =78.088 grad(E)=0.275 E(BOND)=83.970 E(ANGL)=31.476 | | E(DIHE)=10.524 E(IMPR)=9.912 E(VDW )=55.497 E(ELEC)=56.858 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=8.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2060.476 E(kin)=8888.617 temperature=504.991 | | Etotal =-10949.093 grad(E)=39.706 E(BOND)=3426.742 E(ANGL)=2500.531 | | E(DIHE)=2942.773 E(IMPR)=248.482 E(VDW )=594.803 E(ELEC)=-20780.706 | | E(HARM)=0.000 E(CDIH)=19.830 E(NCS )=0.000 E(NOE )=98.452 | | 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 100 steps ----------------------- | E(kin)+E(total)=288.134 E(kin)=220.462 temperature=12.525 | | Etotal =163.141 grad(E)=0.829 E(BOND)=138.177 E(ANGL)=58.047 | | E(DIHE)=37.536 E(IMPR)=14.937 E(VDW )=52.235 E(ELEC)=80.721 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=7.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2179.392 E(kin)=8822.071 temperature=501.210 | | Etotal =-11001.463 grad(E)=39.703 E(BOND)=3321.049 E(ANGL)=2452.072 | | E(DIHE)=2914.180 E(IMPR)=223.161 E(VDW )=584.822 E(ELEC)=-20632.961 | | E(HARM)=0.000 E(CDIH)=20.529 E(NCS )=0.000 E(NOE )=115.685 | | 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)=-2200.573 E(kin)=8797.238 temperature=499.799 | | Etotal =-10997.811 grad(E)=39.352 E(BOND)=3354.856 E(ANGL)=2485.134 | | E(DIHE)=2906.870 E(IMPR)=232.851 E(VDW )=577.207 E(ELEC)=-20669.938 | | E(HARM)=0.000 E(CDIH)=18.954 E(NCS )=0.000 E(NOE )=96.255 | | 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)=24.363 E(kin)=66.001 temperature=3.750 | | Etotal =67.050 grad(E)=0.330 E(BOND)=63.507 E(ANGL)=30.546 | | E(DIHE)=13.099 E(IMPR)=12.219 E(VDW )=46.605 E(ELEC)=65.522 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=10.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2107.175 E(kin)=8858.157 temperature=503.260 | | Etotal =-10965.332 grad(E)=39.588 E(BOND)=3402.780 E(ANGL)=2495.399 | | E(DIHE)=2930.806 E(IMPR)=243.271 E(VDW )=588.937 E(ELEC)=-20743.783 | | E(HARM)=0.000 E(CDIH)=19.538 E(NCS )=0.000 E(NOE )=97.720 | | 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 150 steps ----------------------- | E(kin)+E(total)=244.759 E(kin)=188.970 temperature=10.736 | | Etotal =140.603 grad(E)=0.723 E(BOND)=123.375 E(ANGL)=51.088 | | E(DIHE)=35.818 E(IMPR)=15.900 E(VDW )=51.106 E(ELEC)=92.204 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=8.318 | | 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 748454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2131.067 E(kin)=8786.567 temperature=499.193 | | Etotal =-10917.634 grad(E)=39.166 E(BOND)=3309.410 E(ANGL)=2538.788 | | E(DIHE)=2936.302 E(IMPR)=233.260 E(VDW )=482.462 E(ELEC)=-20548.535 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=119.078 | | 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)=-2106.446 E(kin)=8791.910 temperature=499.496 | | Etotal =-10898.356 grad(E)=39.323 E(BOND)=3346.984 E(ANGL)=2537.608 | | E(DIHE)=2916.107 E(IMPR)=235.656 E(VDW )=565.793 E(ELEC)=-20633.937 | | E(HARM)=0.000 E(CDIH)=18.986 E(NCS )=0.000 E(NOE )=114.447 | | 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)=37.313 E(kin)=75.394 temperature=4.283 | | Etotal =75.087 grad(E)=0.401 E(BOND)=61.746 E(ANGL)=37.647 | | E(DIHE)=9.816 E(IMPR)=12.649 E(VDW )=44.095 E(ELEC)=62.996 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=7.781 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2106.993 E(kin)=8841.595 temperature=502.319 | | Etotal =-10948.588 grad(E)=39.522 E(BOND)=3388.831 E(ANGL)=2505.951 | | E(DIHE)=2927.131 E(IMPR)=241.368 E(VDW )=583.151 E(ELEC)=-20716.322 | | E(HARM)=0.000 E(CDIH)=19.400 E(NCS )=0.000 E(NOE )=101.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.787 E(kin)=170.371 temperature=9.679 | | Etotal =130.681 grad(E)=0.667 E(BOND)=113.811 E(ANGL)=51.438 | | E(DIHE)=32.044 E(IMPR)=15.507 E(VDW )=50.452 E(ELEC)=98.136 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=10.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.02319 -0.03307 -0.02375 ang. mom. [amu A/ps] : 72569.38684 68729.54772-345362.83941 kin. ener. [Kcal/mol] : 0.77476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2436.230 E(kin)=8392.228 temperature=476.789 | | Etotal =-10828.458 grad(E)=38.551 E(BOND)=3244.545 E(ANGL)=2599.525 | | E(DIHE)=2936.302 E(IMPR)=326.564 E(VDW )=482.462 E(ELEC)=-20548.535 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=119.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3037.682 E(kin)=8345.250 temperature=474.120 | | Etotal =-11382.932 grad(E)=36.217 E(BOND)=2888.816 E(ANGL)=2367.218 | | E(DIHE)=2890.263 E(IMPR)=280.396 E(VDW )=556.249 E(ELEC)=-20501.044 | | E(HARM)=0.000 E(CDIH)=16.275 E(NCS )=0.000 E(NOE )=118.894 | | 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)=-2891.112 E(kin)=8430.158 temperature=478.944 | | Etotal =-11321.270 grad(E)=36.414 E(BOND)=2935.264 E(ANGL)=2379.683 | | E(DIHE)=2902.351 E(IMPR)=290.041 E(VDW )=516.192 E(ELEC)=-20471.371 | | E(HARM)=0.000 E(CDIH)=20.117 E(NCS )=0.000 E(NOE )=106.452 | | 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)=150.831 E(kin)=105.755 temperature=6.008 | | Etotal =115.092 grad(E)=0.583 E(BOND)=77.863 E(ANGL)=59.583 | | E(DIHE)=15.086 E(IMPR)=13.900 E(VDW )=35.869 E(ELEC)=29.819 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=11.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2995.940 E(kin)=8303.516 temperature=471.749 | | Etotal =-11299.456 grad(E)=36.267 E(BOND)=2952.781 E(ANGL)=2328.420 | | E(DIHE)=2920.121 E(IMPR)=257.009 E(VDW )=559.652 E(ELEC)=-20422.097 | | E(HARM)=0.000 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=91.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2990.583 E(kin)=8354.177 temperature=474.627 | | Etotal =-11344.760 grad(E)=36.284 E(BOND)=2920.359 E(ANGL)=2386.217 | | E(DIHE)=2902.216 E(IMPR)=271.351 E(VDW )=511.148 E(ELEC)=-20452.721 | | E(HARM)=0.000 E(CDIH)=17.948 E(NCS )=0.000 E(NOE )=98.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.414 E(kin)=69.878 temperature=3.970 | | Etotal =70.806 grad(E)=0.399 E(BOND)=57.340 E(ANGL)=49.320 | | E(DIHE)=9.333 E(IMPR)=10.205 E(VDW )=37.872 E(ELEC)=34.453 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=9.735 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2940.847 E(kin)=8392.168 temperature=476.786 | | Etotal =-11333.015 grad(E)=36.349 E(BOND)=2927.812 E(ANGL)=2382.950 | | E(DIHE)=2902.284 E(IMPR)=280.696 E(VDW )=513.670 E(ELEC)=-20462.046 | | E(HARM)=0.000 E(CDIH)=19.032 E(NCS )=0.000 E(NOE )=102.588 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.153 E(kin)=97.349 temperature=5.531 | | Etotal =96.270 grad(E)=0.504 E(BOND)=68.781 E(ANGL)=54.790 | | E(DIHE)=12.544 E(IMPR)=15.363 E(VDW )=36.970 E(ELEC)=33.541 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=11.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2983.820 E(kin)=8494.030 temperature=482.573 | | Etotal =-11477.849 grad(E)=35.563 E(BOND)=2895.076 E(ANGL)=2318.610 | | E(DIHE)=2889.032 E(IMPR)=271.342 E(VDW )=486.215 E(ELEC)=-20454.670 | | E(HARM)=0.000 E(CDIH)=24.213 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2943.380 E(kin)=8362.901 temperature=475.123 | | Etotal =-11306.281 grad(E)=36.338 E(BOND)=2937.456 E(ANGL)=2361.006 | | E(DIHE)=2899.710 E(IMPR)=263.332 E(VDW )=495.513 E(ELEC)=-20382.263 | | E(HARM)=0.000 E(CDIH)=18.397 E(NCS )=0.000 E(NOE )=100.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.338 E(kin)=72.760 temperature=4.134 | | Etotal =77.276 grad(E)=0.440 E(BOND)=52.729 E(ANGL)=51.335 | | E(DIHE)=13.331 E(IMPR)=7.076 E(VDW )=38.600 E(ELEC)=20.592 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=6.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2941.691 E(kin)=8382.412 temperature=476.232 | | Etotal =-11324.104 grad(E)=36.345 E(BOND)=2931.026 E(ANGL)=2375.635 | | E(DIHE)=2901.426 E(IMPR)=274.908 E(VDW )=507.618 E(ELEC)=-20435.452 | | E(HARM)=0.000 E(CDIH)=18.820 E(NCS )=0.000 E(NOE )=101.915 | | 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 150 steps ----------------------- | E(kin)+E(total)=98.389 E(kin)=90.955 temperature=5.167 | | Etotal =91.257 grad(E)=0.483 E(BOND)=64.041 E(ANGL)=54.651 | | E(DIHE)=12.869 E(IMPR)=15.525 E(VDW )=38.485 E(ELEC)=48.020 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=9.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2802.953 E(kin)=8363.816 temperature=475.175 | | Etotal =-11166.768 grad(E)=36.383 E(BOND)=2961.536 E(ANGL)=2354.658 | | E(DIHE)=2922.410 E(IMPR)=275.206 E(VDW )=530.532 E(ELEC)=-20331.902 | | E(HARM)=0.000 E(CDIH)=19.932 E(NCS )=0.000 E(NOE )=100.860 | | 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)=-2943.549 E(kin)=8336.949 temperature=473.649 | | Etotal =-11280.498 grad(E)=36.286 E(BOND)=2941.360 E(ANGL)=2382.724 | | E(DIHE)=2895.389 E(IMPR)=266.705 E(VDW )=512.332 E(ELEC)=-20399.703 | | E(HARM)=0.000 E(CDIH)=19.425 E(NCS )=0.000 E(NOE )=101.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.145 E(kin)=57.517 temperature=3.268 | | Etotal =96.735 grad(E)=0.332 E(BOND)=46.257 E(ANGL)=49.003 | | E(DIHE)=16.482 E(IMPR)=7.784 E(VDW )=30.946 E(ELEC)=88.208 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=9.456 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2942.156 E(kin)=8371.046 temperature=475.586 | | Etotal =-11313.202 grad(E)=36.330 E(BOND)=2933.610 E(ANGL)=2377.407 | | E(DIHE)=2899.917 E(IMPR)=272.858 E(VDW )=508.796 E(ELEC)=-20426.515 | | E(HARM)=0.000 E(CDIH)=18.972 E(NCS )=0.000 E(NOE )=101.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.224 E(kin)=86.135 temperature=4.894 | | Etotal =94.561 grad(E)=0.451 E(BOND)=60.257 E(ANGL)=53.384 | | E(DIHE)=14.105 E(IMPR)=14.441 E(VDW )=36.802 E(ELEC)=62.563 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=9.850 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00585 0.01251 0.04314 ang. mom. [amu A/ps] : 83997.75090 -52969.66980-100686.27810 kin. ener. [Kcal/mol] : 0.72382 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3101.888 E(kin)=7946.039 temperature=451.440 | | Etotal =-11047.927 grad(E)=35.930 E(BOND)=2907.313 E(ANGL)=2417.639 | | E(DIHE)=2922.410 E(IMPR)=385.288 E(VDW )=530.532 E(ELEC)=-20331.902 | | E(HARM)=0.000 E(CDIH)=19.932 E(NCS )=0.000 E(NOE )=100.860 | | 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 748042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3802.479 E(kin)=7901.437 temperature=448.906 | | Etotal =-11703.916 grad(E)=34.892 E(BOND)=2761.800 E(ANGL)=2216.001 | | E(DIHE)=2886.729 E(IMPR)=285.957 E(VDW )=463.049 E(ELEC)=-20435.686 | | E(HARM)=0.000 E(CDIH)=17.399 E(NCS )=0.000 E(NOE )=100.835 | | 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)=-3624.960 E(kin)=8005.327 temperature=454.808 | | Etotal =-11630.287 grad(E)=34.461 E(BOND)=2736.057 E(ANGL)=2199.593 | | E(DIHE)=2885.759 E(IMPR)=304.578 E(VDW )=472.977 E(ELEC)=-20346.523 | | E(HARM)=0.000 E(CDIH)=19.224 E(NCS )=0.000 E(NOE )=98.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=204.213 E(kin)=93.023 temperature=5.285 | | Etotal =142.712 grad(E)=0.434 E(BOND)=50.899 E(ANGL)=56.162 | | E(DIHE)=15.116 E(IMPR)=23.152 E(VDW )=21.335 E(ELEC)=32.653 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=11.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3897.467 E(kin)=7942.374 temperature=451.232 | | Etotal =-11839.840 grad(E)=34.459 E(BOND)=2717.507 E(ANGL)=2175.751 | | E(DIHE)=2901.127 E(IMPR)=261.858 E(VDW )=553.037 E(ELEC)=-20554.514 | | E(HARM)=0.000 E(CDIH)=25.659 E(NCS )=0.000 E(NOE )=79.736 | | 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)=-3879.558 E(kin)=7932.502 temperature=450.671 | | Etotal =-11812.060 grad(E)=34.206 E(BOND)=2721.259 E(ANGL)=2129.296 | | E(DIHE)=2891.789 E(IMPR)=285.906 E(VDW )=554.669 E(ELEC)=-20513.721 | | E(HARM)=0.000 E(CDIH)=18.202 E(NCS )=0.000 E(NOE )=100.540 | | 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)=21.768 E(kin)=46.817 temperature=2.660 | | Etotal =47.399 grad(E)=0.313 E(BOND)=42.371 E(ANGL)=36.895 | | E(DIHE)=10.234 E(IMPR)=14.037 E(VDW )=51.550 E(ELEC)=49.466 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=10.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3752.259 E(kin)=7968.914 temperature=452.739 | | Etotal =-11721.173 grad(E)=34.333 E(BOND)=2728.658 E(ANGL)=2164.444 | | E(DIHE)=2888.774 E(IMPR)=295.242 E(VDW )=513.823 E(ELEC)=-20430.122 | | E(HARM)=0.000 E(CDIH)=18.713 E(NCS )=0.000 E(NOE )=99.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.115 E(kin)=82.149 temperature=4.667 | | Etotal =139.882 grad(E)=0.399 E(BOND)=47.410 E(ANGL)=59.102 | | E(DIHE)=13.255 E(IMPR)=21.300 E(VDW )=56.786 E(ELEC)=93.516 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=11.373 | | 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 746966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3970.820 E(kin)=7985.494 temperature=453.681 | | Etotal =-11956.314 grad(E)=33.883 E(BOND)=2618.281 E(ANGL)=2202.285 | | E(DIHE)=2902.077 E(IMPR)=289.038 E(VDW )=536.443 E(ELEC)=-20629.169 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=114.924 | | 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)=-3924.056 E(kin)=7930.628 temperature=450.564 | | Etotal =-11854.684 grad(E)=34.077 E(BOND)=2700.235 E(ANGL)=2164.263 | | E(DIHE)=2893.622 E(IMPR)=276.447 E(VDW )=568.413 E(ELEC)=-20571.523 | | E(HARM)=0.000 E(CDIH)=17.247 E(NCS )=0.000 E(NOE )=96.613 | | 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)=13.922 E(kin)=39.678 temperature=2.254 | | Etotal =46.523 grad(E)=0.253 E(BOND)=39.044 E(ANGL)=38.365 | | E(DIHE)=7.940 E(IMPR)=7.097 E(VDW )=12.237 E(ELEC)=28.775 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=7.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3809.525 E(kin)=7956.152 temperature=452.014 | | Etotal =-11765.677 grad(E)=34.248 E(BOND)=2719.184 E(ANGL)=2164.384 | | E(DIHE)=2890.390 E(IMPR)=288.977 E(VDW )=532.020 E(ELEC)=-20477.256 | | E(HARM)=0.000 E(CDIH)=18.224 E(NCS )=0.000 E(NOE )=98.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.442 E(kin)=73.140 temperature=4.155 | | Etotal =133.144 grad(E)=0.377 E(BOND)=46.756 E(ANGL)=53.098 | | E(DIHE)=11.974 E(IMPR)=19.943 E(VDW )=53.497 E(ELEC)=102.710 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=10.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3936.281 E(kin)=7949.235 temperature=451.621 | | Etotal =-11885.516 grad(E)=33.757 E(BOND)=2666.263 E(ANGL)=2132.779 | | E(DIHE)=2908.926 E(IMPR)=291.205 E(VDW )=550.432 E(ELEC)=-20546.849 | | E(HARM)=0.000 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=99.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3984.676 E(kin)=7914.787 temperature=449.664 | | Etotal =-11899.463 grad(E)=33.915 E(BOND)=2682.319 E(ANGL)=2139.966 | | E(DIHE)=2888.238 E(IMPR)=288.029 E(VDW )=528.889 E(ELEC)=-20550.891 | | E(HARM)=0.000 E(CDIH)=17.842 E(NCS )=0.000 E(NOE )=106.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.515 E(kin)=42.330 temperature=2.405 | | Etotal =53.630 grad(E)=0.143 E(BOND)=37.469 E(ANGL)=37.159 | | E(DIHE)=11.772 E(IMPR)=13.294 E(VDW )=17.213 E(ELEC)=35.144 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=13.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3853.313 E(kin)=7945.811 temperature=451.427 | | Etotal =-11799.124 grad(E)=34.165 E(BOND)=2709.967 E(ANGL)=2158.280 | | E(DIHE)=2889.852 E(IMPR)=288.740 E(VDW )=531.237 E(ELEC)=-20495.665 | | E(HARM)=0.000 E(CDIH)=18.129 E(NCS )=0.000 E(NOE )=100.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.284 E(kin)=69.144 temperature=3.928 | | Etotal =131.797 grad(E)=0.364 E(BOND)=47.386 E(ANGL)=50.710 | | E(DIHE)=11.960 E(IMPR)=18.511 E(VDW )=47.142 E(ELEC)=96.112 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=11.857 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00145 -0.01418 -0.03303 ang. mom. [amu A/ps] : 237360.35902 53126.06602-149223.42175 kin. ener. [Kcal/mol] : 0.45654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4318.406 E(kin)=7441.947 temperature=422.801 | | Etotal =-11760.353 grad(E)=33.417 E(BOND)=2618.069 E(ANGL)=2189.653 | | E(DIHE)=2908.926 E(IMPR)=407.687 E(VDW )=550.432 E(ELEC)=-20546.849 | | E(HARM)=0.000 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=99.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4658.860 E(kin)=7520.002 temperature=427.235 | | Etotal =-12178.862 grad(E)=32.844 E(BOND)=2535.365 E(ANGL)=2075.841 | | E(DIHE)=2877.541 E(IMPR)=291.474 E(VDW )=609.150 E(ELEC)=-20687.730 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=112.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4584.414 E(kin)=7523.693 temperature=427.445 | | Etotal =-12108.108 grad(E)=32.813 E(BOND)=2546.559 E(ANGL)=2067.187 | | E(DIHE)=2889.539 E(IMPR)=331.609 E(VDW )=557.234 E(ELEC)=-20611.391 | | E(HARM)=0.000 E(CDIH)=14.556 E(NCS )=0.000 E(NOE )=96.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.081 E(kin)=74.019 temperature=4.205 | | Etotal =91.752 grad(E)=0.282 E(BOND)=45.494 E(ANGL)=34.795 | | E(DIHE)=10.342 E(IMPR)=28.474 E(VDW )=38.432 E(ELEC)=41.533 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=8.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4802.203 E(kin)=7443.368 temperature=422.882 | | Etotal =-12245.570 grad(E)=32.935 E(BOND)=2609.140 E(ANGL)=2040.783 | | E(DIHE)=2911.280 E(IMPR)=320.307 E(VDW )=588.514 E(ELEC)=-20822.749 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=93.284 | | 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)=-4709.710 E(kin)=7498.235 temperature=425.999 | | Etotal =-12207.945 grad(E)=32.665 E(BOND)=2543.696 E(ANGL)=2048.343 | | E(DIHE)=2891.657 E(IMPR)=311.346 E(VDW )=600.057 E(ELEC)=-20708.713 | | E(HARM)=0.000 E(CDIH)=13.548 E(NCS )=0.000 E(NOE )=92.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.964 E(kin)=54.069 temperature=3.072 | | Etotal =77.146 grad(E)=0.315 E(BOND)=42.443 E(ANGL)=29.997 | | E(DIHE)=18.171 E(IMPR)=11.845 E(VDW )=19.531 E(ELEC)=48.297 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=10.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4647.062 E(kin)=7510.964 temperature=426.722 | | Etotal =-12158.026 grad(E)=32.739 E(BOND)=2545.127 E(ANGL)=2057.765 | | E(DIHE)=2890.598 E(IMPR)=321.477 E(VDW )=578.645 E(ELEC)=-20660.052 | | E(HARM)=0.000 E(CDIH)=14.052 E(NCS )=0.000 E(NOE )=94.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.565 E(kin)=66.054 temperature=3.753 | | Etotal =98.371 grad(E)=0.308 E(BOND)=44.018 E(ANGL)=33.823 | | E(DIHE)=14.822 E(IMPR)=24.045 E(VDW )=37.252 E(ELEC)=66.307 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=9.854 | | 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 747912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4643.218 E(kin)=7466.952 temperature=424.221 | | Etotal =-12110.170 grad(E)=32.958 E(BOND)=2545.769 E(ANGL)=2088.039 | | E(DIHE)=2901.997 E(IMPR)=328.627 E(VDW )=638.529 E(ELEC)=-20718.891 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=97.166 | | 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)=-4708.036 E(kin)=7460.830 temperature=423.874 | | Etotal =-12168.866 grad(E)=32.694 E(BOND)=2548.441 E(ANGL)=2038.567 | | E(DIHE)=2898.776 E(IMPR)=316.681 E(VDW )=638.906 E(ELEC)=-20717.549 | | E(HARM)=0.000 E(CDIH)=11.634 E(NCS )=0.000 E(NOE )=95.677 | | 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)=54.380 E(kin)=43.146 temperature=2.451 | | Etotal =60.721 grad(E)=0.209 E(BOND)=41.061 E(ANGL)=30.705 | | E(DIHE)=11.665 E(IMPR)=12.734 E(VDW )=27.369 E(ELEC)=68.206 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=8.130 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4667.387 E(kin)=7494.253 temperature=425.772 | | Etotal =-12161.640 grad(E)=32.724 E(BOND)=2546.232 E(ANGL)=2051.366 | | E(DIHE)=2893.324 E(IMPR)=319.879 E(VDW )=598.732 E(ELEC)=-20679.217 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=94.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.864 E(kin)=63.936 temperature=3.632 | | Etotal =87.786 grad(E)=0.280 E(BOND)=43.083 E(ANGL)=34.042 | | E(DIHE)=14.376 E(IMPR)=21.086 E(VDW )=44.517 E(ELEC)=72.225 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=9.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4830.679 E(kin)=7376.024 temperature=419.055 | | Etotal =-12206.702 grad(E)=32.708 E(BOND)=2530.091 E(ANGL)=2086.236 | | E(DIHE)=2877.659 E(IMPR)=330.734 E(VDW )=574.872 E(ELEC)=-20723.303 | | E(HARM)=0.000 E(CDIH)=18.152 E(NCS )=0.000 E(NOE )=98.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4771.804 E(kin)=7500.593 temperature=426.133 | | Etotal =-12272.397 grad(E)=32.612 E(BOND)=2532.111 E(ANGL)=2058.889 | | E(DIHE)=2884.581 E(IMPR)=318.711 E(VDW )=581.769 E(ELEC)=-20763.134 | | E(HARM)=0.000 E(CDIH)=15.792 E(NCS )=0.000 E(NOE )=98.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.180 E(kin)=50.931 temperature=2.894 | | Etotal =75.122 grad(E)=0.199 E(BOND)=43.533 E(ANGL)=29.281 | | E(DIHE)=7.130 E(IMPR)=8.066 E(VDW )=35.152 E(ELEC)=36.416 | | E(HARM)=0.000 E(CDIH)=3.712 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 200 steps ----------------------------- | E(kin)+E(total)=-4693.491 E(kin)=7495.838 temperature=425.863 | | Etotal =-12189.329 grad(E)=32.696 E(BOND)=2542.702 E(ANGL)=2053.247 | | E(DIHE)=2891.138 E(IMPR)=319.587 E(VDW )=594.491 E(ELEC)=-20700.197 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=95.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.079 E(kin)=61.008 temperature=3.466 | | Etotal =97.420 grad(E)=0.267 E(BOND)=43.627 E(ANGL)=33.077 | | E(DIHE)=13.493 E(IMPR)=18.708 E(VDW )=43.002 E(ELEC)=74.594 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=8.749 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00262 -0.03060 0.02820 ang. mom. [amu A/ps] : -7479.91461 217912.50543-132044.26618 kin. ener. [Kcal/mol] : 0.61332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5127.152 E(kin)=6930.993 temperature=393.772 | | Etotal =-12058.145 grad(E)=32.496 E(BOND)=2489.074 E(ANGL)=2143.516 | | E(DIHE)=2877.659 E(IMPR)=463.028 E(VDW )=574.872 E(ELEC)=-20723.303 | | E(HARM)=0.000 E(CDIH)=18.152 E(NCS )=0.000 E(NOE )=98.857 | | 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 748359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5573.497 E(kin)=6985.341 temperature=396.860 | | Etotal =-12558.838 grad(E)=31.808 E(BOND)=2363.515 E(ANGL)=2003.939 | | E(DIHE)=2888.810 E(IMPR)=321.561 E(VDW )=521.463 E(ELEC)=-20767.595 | | E(HARM)=0.000 E(CDIH)=11.358 E(NCS )=0.000 E(NOE )=98.110 | | 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)=-5446.356 E(kin)=7096.046 temperature=403.149 | | Etotal =-12542.402 grad(E)=31.617 E(BOND)=2428.052 E(ANGL)=1968.844 | | E(DIHE)=2875.282 E(IMPR)=352.938 E(VDW )=480.723 E(ELEC)=-20761.910 | | E(HARM)=0.000 E(CDIH)=14.764 E(NCS )=0.000 E(NOE )=98.904 | | 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 50 steps ----------------------- | E(kin)+E(total)=156.340 E(kin)=68.104 temperature=3.869 | | Etotal =126.656 grad(E)=0.377 E(BOND)=47.862 E(ANGL)=45.826 | | E(DIHE)=11.240 E(IMPR)=29.074 E(VDW )=36.749 E(ELEC)=29.777 | | E(HARM)=0.000 E(CDIH)=3.953 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 | ------------------------------------------------------------------------------- NBONDS: found 748416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5636.100 E(kin)=7024.308 temperature=399.073 | | Etotal =-12660.409 grad(E)=31.892 E(BOND)=2432.255 E(ANGL)=1911.909 | | E(DIHE)=2875.423 E(IMPR)=356.172 E(VDW )=519.576 E(ELEC)=-20862.484 | | E(HARM)=0.000 E(CDIH)=13.973 E(NCS )=0.000 E(NOE )=92.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5578.122 E(kin)=7050.668 temperature=400.571 | | Etotal =-12628.790 grad(E)=31.456 E(BOND)=2414.293 E(ANGL)=1921.514 | | E(DIHE)=2876.707 E(IMPR)=333.380 E(VDW )=545.322 E(ELEC)=-20829.443 | | E(HARM)=0.000 E(CDIH)=14.782 E(NCS )=0.000 E(NOE )=94.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.461 E(kin)=59.395 temperature=3.374 | | Etotal =67.219 grad(E)=0.336 E(BOND)=41.812 E(ANGL)=43.440 | | E(DIHE)=7.476 E(IMPR)=12.934 E(VDW )=25.086 E(ELEC)=31.103 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5512.239 E(kin)=7073.357 temperature=401.860 | | Etotal =-12585.596 grad(E)=31.537 E(BOND)=2421.172 E(ANGL)=1945.179 | | E(DIHE)=2875.995 E(IMPR)=343.159 E(VDW )=513.023 E(ELEC)=-20795.676 | | E(HARM)=0.000 E(CDIH)=14.773 E(NCS )=0.000 E(NOE )=96.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.367 E(kin)=67.807 temperature=3.852 | | Etotal =110.208 grad(E)=0.366 E(BOND)=45.463 E(ANGL)=50.533 | | E(DIHE)=9.572 E(IMPR)=24.534 E(VDW )=45.090 E(ELEC)=45.466 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=5.689 | | 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 749374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5714.362 E(kin)=7055.167 temperature=400.827 | | Etotal =-12769.530 grad(E)=31.094 E(BOND)=2373.669 E(ANGL)=1920.723 | | E(DIHE)=2872.936 E(IMPR)=320.398 E(VDW )=676.690 E(ELEC)=-21052.639 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=111.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5683.982 E(kin)=7048.252 temperature=400.434 | | Etotal =-12732.234 grad(E)=31.362 E(BOND)=2409.399 E(ANGL)=1921.794 | | E(DIHE)=2871.575 E(IMPR)=331.152 E(VDW )=608.374 E(ELEC)=-20982.484 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=95.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.371 E(kin)=42.369 temperature=2.407 | | Etotal =49.916 grad(E)=0.261 E(BOND)=31.642 E(ANGL)=30.545 | | E(DIHE)=12.912 E(IMPR)=17.138 E(VDW )=48.360 E(ELEC)=57.354 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=8.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5569.487 E(kin)=7064.989 temperature=401.385 | | Etotal =-12634.475 grad(E)=31.479 E(BOND)=2417.248 E(ANGL)=1937.384 | | E(DIHE)=2874.521 E(IMPR)=339.157 E(VDW )=544.807 E(ELEC)=-20857.945 | | E(HARM)=0.000 E(CDIH)=13.835 E(NCS )=0.000 E(NOE )=96.518 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.880 E(kin)=61.673 temperature=3.504 | | Etotal =117.073 grad(E)=0.345 E(BOND)=41.743 E(ANGL)=46.205 | | E(DIHE)=11.000 E(IMPR)=23.048 E(VDW )=64.463 E(ELEC)=101.141 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=6.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5769.179 E(kin)=7034.737 temperature=399.666 | | Etotal =-12803.917 grad(E)=31.400 E(BOND)=2452.765 E(ANGL)=1855.334 | | E(DIHE)=2862.169 E(IMPR)=333.468 E(VDW )=595.724 E(ELEC)=-21025.319 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=108.120 | | 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)=-5763.714 E(kin)=7047.873 temperature=400.412 | | Etotal =-12811.587 grad(E)=31.346 E(BOND)=2402.825 E(ANGL)=1893.277 | | E(DIHE)=2866.591 E(IMPR)=322.994 E(VDW )=592.638 E(ELEC)=-21008.394 | | E(HARM)=0.000 E(CDIH)=13.425 E(NCS )=0.000 E(NOE )=105.057 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.085 E(kin)=38.358 temperature=2.179 | | Etotal =47.890 grad(E)=0.151 E(BOND)=40.249 E(ANGL)=30.869 | | E(DIHE)=6.746 E(IMPR)=12.032 E(VDW )=61.964 E(ELEC)=48.345 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=5.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5618.043 E(kin)=7060.710 temperature=401.142 | | Etotal =-12678.753 grad(E)=31.445 E(BOND)=2413.642 E(ANGL)=1926.357 | | E(DIHE)=2872.539 E(IMPR)=335.116 E(VDW )=556.765 E(ELEC)=-20895.558 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=98.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.191 E(kin)=57.232 temperature=3.252 | | Etotal =129.362 grad(E)=0.313 E(BOND)=41.843 E(ANGL)=46.949 | | E(DIHE)=10.673 E(IMPR)=21.991 E(VDW )=67.123 E(ELEC)=111.806 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=7.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.04276 0.01105 0.02603 ang. mom. [amu A/ps] : 103706.92105-228452.21253 236409.24827 kin. ener. [Kcal/mol] : 0.92728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6118.934 E(kin)=6543.673 temperature=371.767 | | Etotal =-12662.606 grad(E)=31.217 E(BOND)=2411.410 E(ANGL)=1904.612 | | E(DIHE)=2862.169 E(IMPR)=466.855 E(VDW )=595.724 E(ELEC)=-21025.319 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=108.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6589.765 E(kin)=6588.937 temperature=374.339 | | Etotal =-13178.702 grad(E)=30.410 E(BOND)=2332.746 E(ANGL)=1833.053 | | E(DIHE)=2870.007 E(IMPR)=331.207 E(VDW )=580.258 E(ELEC)=-21234.691 | | E(HARM)=0.000 E(CDIH)=15.763 E(NCS )=0.000 E(NOE )=92.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6422.966 E(kin)=6659.064 temperature=378.323 | | Etotal =-13082.031 grad(E)=30.421 E(BOND)=2305.799 E(ANGL)=1795.995 | | E(DIHE)=2857.869 E(IMPR)=350.145 E(VDW )=582.013 E(ELEC)=-21091.459 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=104.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.514 E(kin)=54.623 temperature=3.103 | | Etotal =130.092 grad(E)=0.239 E(BOND)=33.375 E(ANGL)=36.580 | | E(DIHE)=9.485 E(IMPR)=34.494 E(VDW )=20.061 E(ELEC)=70.843 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=6.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6675.159 E(kin)=6624.610 temperature=376.365 | | Etotal =-13299.769 grad(E)=30.429 E(BOND)=2333.465 E(ANGL)=1734.729 | | E(DIHE)=2862.266 E(IMPR)=321.570 E(VDW )=638.610 E(ELEC)=-21301.277 | | E(HARM)=0.000 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=102.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6639.479 E(kin)=6612.420 temperature=375.673 | | Etotal =-13251.899 grad(E)=30.196 E(BOND)=2276.513 E(ANGL)=1800.481 | | E(DIHE)=2872.805 E(IMPR)=326.538 E(VDW )=637.437 E(ELEC)=-21263.394 | | E(HARM)=0.000 E(CDIH)=12.264 E(NCS )=0.000 E(NOE )=85.456 | | 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)=32.823 E(kin)=45.255 temperature=2.571 | | Etotal =53.307 grad(E)=0.235 E(BOND)=44.026 E(ANGL)=38.137 | | E(DIHE)=6.856 E(IMPR)=9.783 E(VDW )=17.697 E(ELEC)=28.464 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=7.240 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6531.223 E(kin)=6635.742 temperature=376.998 | | Etotal =-13166.965 grad(E)=30.309 E(BOND)=2291.156 E(ANGL)=1798.238 | | E(DIHE)=2865.337 E(IMPR)=338.342 E(VDW )=609.725 E(ELEC)=-21177.427 | | E(HARM)=0.000 E(CDIH)=12.686 E(NCS )=0.000 E(NOE )=94.979 | | 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)=155.053 E(kin)=55.315 temperature=3.143 | | Etotal =130.754 grad(E)=0.262 E(BOND)=41.719 E(ANGL)=37.434 | | E(DIHE)=11.147 E(IMPR)=27.966 E(VDW )=33.553 E(ELEC)=101.513 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=11.724 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6803.717 E(kin)=6614.666 temperature=375.800 | | Etotal =-13418.382 grad(E)=30.013 E(BOND)=2263.693 E(ANGL)=1772.093 | | E(DIHE)=2864.966 E(IMPR)=319.704 E(VDW )=701.272 E(ELEC)=-21452.031 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=104.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6786.594 E(kin)=6614.774 temperature=375.806 | | Etotal =-13401.368 grad(E)=30.048 E(BOND)=2264.706 E(ANGL)=1761.637 | | E(DIHE)=2864.037 E(IMPR)=317.190 E(VDW )=652.018 E(ELEC)=-21370.634 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=98.913 | | 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)=30.503 E(kin)=42.263 temperature=2.401 | | Etotal =34.989 grad(E)=0.201 E(BOND)=30.054 E(ANGL)=26.816 | | E(DIHE)=4.655 E(IMPR)=10.775 E(VDW )=23.445 E(ELEC)=37.716 | | E(HARM)=0.000 E(CDIH)=2.816 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 150 steps ----------------------------- | E(kin)+E(total)=-6616.347 E(kin)=6628.753 temperature=376.601 | | Etotal =-13245.099 grad(E)=30.222 E(BOND)=2282.340 E(ANGL)=1786.038 | | E(DIHE)=2864.904 E(IMPR)=331.291 E(VDW )=623.823 E(ELEC)=-21241.829 | | E(HARM)=0.000 E(CDIH)=12.045 E(NCS )=0.000 E(NOE )=96.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.585 E(kin)=52.278 temperature=2.970 | | Etotal =154.970 grad(E)=0.273 E(BOND)=40.210 E(ANGL)=38.361 | | E(DIHE)=9.510 E(IMPR)=25.681 E(VDW )=36.486 E(ELEC)=125.058 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=10.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6877.077 E(kin)=6575.983 temperature=373.603 | | Etotal =-13453.060 grad(E)=30.057 E(BOND)=2287.356 E(ANGL)=1747.983 | | E(DIHE)=2897.015 E(IMPR)=332.913 E(VDW )=770.389 E(ELEC)=-21586.941 | | E(HARM)=0.000 E(CDIH)=11.536 E(NCS )=0.000 E(NOE )=86.689 | | 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)=-6860.049 E(kin)=6609.040 temperature=375.481 | | Etotal =-13469.089 grad(E)=29.959 E(BOND)=2265.173 E(ANGL)=1759.938 | | E(DIHE)=2881.168 E(IMPR)=312.174 E(VDW )=693.216 E(ELEC)=-21488.895 | | E(HARM)=0.000 E(CDIH)=11.729 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.776 E(kin)=34.992 temperature=1.988 | | Etotal =36.962 grad(E)=0.138 E(BOND)=29.795 E(ANGL)=27.077 | | E(DIHE)=12.734 E(IMPR)=12.309 E(VDW )=39.728 E(ELEC)=57.549 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=10.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6677.272 E(kin)=6623.825 temperature=376.321 | | Etotal =-13301.097 grad(E)=30.156 E(BOND)=2278.048 E(ANGL)=1779.513 | | E(DIHE)=2868.970 E(IMPR)=326.512 E(VDW )=641.171 E(ELEC)=-21303.596 | | E(HARM)=0.000 E(CDIH)=11.966 E(NCS )=0.000 E(NOE )=96.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.610 E(kin)=49.282 temperature=2.800 | | Etotal =166.615 grad(E)=0.271 E(BOND)=38.599 E(ANGL)=37.613 | | E(DIHE)=12.569 E(IMPR)=24.516 E(VDW )=47.915 E(ELEC)=154.928 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=10.231 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.01309 0.02340 -0.00020 ang. mom. [amu A/ps] :-181452.68571 4477.20640 -40961.00914 kin. ener. [Kcal/mol] : 0.25367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7231.463 E(kin)=6079.263 temperature=345.382 | | Etotal =-13310.726 grad(E)=29.991 E(BOND)=2249.308 E(ANGL)=1795.200 | | E(DIHE)=2897.015 E(IMPR)=466.078 E(VDW )=770.389 E(ELEC)=-21586.941 | | E(HARM)=0.000 E(CDIH)=11.536 E(NCS )=0.000 E(NOE )=86.689 | | 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 757596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7645.402 E(kin)=6152.169 temperature=349.524 | | Etotal =-13797.571 grad(E)=28.837 E(BOND)=2161.092 E(ANGL)=1684.097 | | E(DIHE)=2877.296 E(IMPR)=308.375 E(VDW )=666.102 E(ELEC)=-21609.578 | | E(HARM)=0.000 E(CDIH)=14.515 E(NCS )=0.000 E(NOE )=100.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7486.434 E(kin)=6210.561 temperature=352.842 | | Etotal =-13696.996 grad(E)=29.347 E(BOND)=2184.800 E(ANGL)=1721.301 | | E(DIHE)=2884.901 E(IMPR)=339.616 E(VDW )=668.417 E(ELEC)=-21604.118 | | E(HARM)=0.000 E(CDIH)=13.540 E(NCS )=0.000 E(NOE )=94.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.641 E(kin)=53.954 temperature=3.065 | | Etotal =137.729 grad(E)=0.292 E(BOND)=36.071 E(ANGL)=24.512 | | E(DIHE)=13.160 E(IMPR)=34.499 E(VDW )=48.630 E(ELEC)=53.045 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7755.468 E(kin)=6156.900 temperature=349.793 | | Etotal =-13912.368 grad(E)=29.202 E(BOND)=2221.906 E(ANGL)=1610.460 | | E(DIHE)=2881.321 E(IMPR)=295.675 E(VDW )=692.718 E(ELEC)=-21724.356 | | E(HARM)=0.000 E(CDIH)=8.115 E(NCS )=0.000 E(NOE )=101.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7697.699 E(kin)=6176.122 temperature=350.885 | | Etotal =-13873.821 grad(E)=29.114 E(BOND)=2166.177 E(ANGL)=1671.385 | | E(DIHE)=2873.688 E(IMPR)=307.753 E(VDW )=697.003 E(ELEC)=-21702.854 | | E(HARM)=0.000 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=101.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.330 E(kin)=34.244 temperature=1.946 | | Etotal =58.509 grad(E)=0.160 E(BOND)=28.315 E(ANGL)=24.909 | | E(DIHE)=7.031 E(IMPR)=12.031 E(VDW )=23.365 E(ELEC)=58.438 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7592.067 E(kin)=6193.342 temperature=351.864 | | Etotal =-13785.409 grad(E)=29.230 E(BOND)=2175.489 E(ANGL)=1696.343 | | E(DIHE)=2879.295 E(IMPR)=323.684 E(VDW )=682.710 E(ELEC)=-21653.486 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=98.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.323 E(kin)=48.357 temperature=2.747 | | Etotal =137.888 grad(E)=0.263 E(BOND)=33.736 E(ANGL)=35.122 | | E(DIHE)=11.948 E(IMPR)=30.353 E(VDW )=40.740 E(ELEC)=74.509 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=6.927 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7899.474 E(kin)=6147.744 temperature=349.273 | | Etotal =-14047.218 grad(E)=29.036 E(BOND)=2121.201 E(ANGL)=1733.508 | | E(DIHE)=2873.006 E(IMPR)=314.770 E(VDW )=688.976 E(ELEC)=-21896.357 | | E(HARM)=0.000 E(CDIH)=17.467 E(NCS )=0.000 E(NOE )=100.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7833.630 E(kin)=6178.084 temperature=350.997 | | Etotal =-14011.714 grad(E)=28.951 E(BOND)=2150.868 E(ANGL)=1671.653 | | E(DIHE)=2868.238 E(IMPR)=310.355 E(VDW )=704.766 E(ELEC)=-21820.181 | | E(HARM)=0.000 E(CDIH)=11.554 E(NCS )=0.000 E(NOE )=91.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.354 E(kin)=40.208 temperature=2.284 | | Etotal =62.520 grad(E)=0.180 E(BOND)=28.407 E(ANGL)=34.987 | | E(DIHE)=9.504 E(IMPR)=11.874 E(VDW )=37.347 E(ELEC)=91.960 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=5.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7672.588 E(kin)=6188.256 temperature=351.575 | | Etotal =-13860.844 grad(E)=29.137 E(BOND)=2167.282 E(ANGL)=1688.113 | | E(DIHE)=2875.609 E(IMPR)=319.241 E(VDW )=690.062 E(ELEC)=-21709.051 | | E(HARM)=0.000 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=95.698 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.204 E(kin)=46.363 temperature=2.634 | | Etotal =159.246 grad(E)=0.273 E(BOND)=34.095 E(ANGL)=36.957 | | E(DIHE)=12.347 E(IMPR)=26.470 E(VDW )=40.982 E(ELEC)=112.671 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=7.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7879.839 E(kin)=6213.229 temperature=352.993 | | Etotal =-14093.068 grad(E)=28.921 E(BOND)=2138.626 E(ANGL)=1694.065 | | E(DIHE)=2882.817 E(IMPR)=335.383 E(VDW )=748.622 E(ELEC)=-22003.628 | | E(HARM)=0.000 E(CDIH)=8.730 E(NCS )=0.000 E(NOE )=102.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7894.576 E(kin)=6159.542 temperature=349.943 | | Etotal =-14054.118 grad(E)=28.874 E(BOND)=2148.823 E(ANGL)=1664.842 | | E(DIHE)=2876.383 E(IMPR)=330.069 E(VDW )=792.003 E(ELEC)=-21981.415 | | E(HARM)=0.000 E(CDIH)=17.566 E(NCS )=0.000 E(NOE )=97.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.338 E(kin)=40.334 temperature=2.292 | | Etotal =41.602 grad(E)=0.224 E(BOND)=34.137 E(ANGL)=33.184 | | E(DIHE)=6.744 E(IMPR)=14.051 E(VDW )=46.283 E(ELEC)=40.470 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=9.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7728.085 E(kin)=6181.078 temperature=351.167 | | Etotal =-13909.162 grad(E)=29.071 E(BOND)=2162.667 E(ANGL)=1682.295 | | E(DIHE)=2875.803 E(IMPR)=321.948 E(VDW )=715.547 E(ELEC)=-21777.142 | | E(HARM)=0.000 E(CDIH)=13.543 E(NCS )=0.000 E(NOE )=96.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.392 E(kin)=46.620 temperature=2.649 | | Etotal =162.654 grad(E)=0.285 E(BOND)=35.029 E(ANGL)=37.433 | | E(DIHE)=11.217 E(IMPR)=24.430 E(VDW )=61.186 E(ELEC)=154.401 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=8.051 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.01780 0.00528 0.03738 ang. mom. [amu A/ps] : 182226.09401-249144.65749-146852.48521 kin. ener. [Kcal/mol] : 0.61457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8103.588 E(kin)=5845.368 temperature=332.094 | | Etotal =-13948.955 grad(E)=28.959 E(BOND)=2103.571 E(ANGL)=1739.080 | | E(DIHE)=2882.817 E(IMPR)=469.536 E(VDW )=748.622 E(ELEC)=-22003.628 | | E(HARM)=0.000 E(CDIH)=8.730 E(NCS )=0.000 E(NOE )=102.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8708.855 E(kin)=5793.665 temperature=329.157 | | Etotal =-14502.520 grad(E)=27.992 E(BOND)=1962.709 E(ANGL)=1625.490 | | E(DIHE)=2868.679 E(IMPR)=349.083 E(VDW )=741.748 E(ELEC)=-22153.981 | | E(HARM)=0.000 E(CDIH)=10.522 E(NCS )=0.000 E(NOE )=93.231 | | 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)=-8548.109 E(kin)=5793.885 temperature=329.169 | | Etotal =-14341.993 grad(E)=28.300 E(BOND)=2053.098 E(ANGL)=1607.691 | | E(DIHE)=2879.399 E(IMPR)=346.281 E(VDW )=741.992 E(ELEC)=-22076.488 | | E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=92.901 | | 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)=180.160 E(kin)=73.167 temperature=4.157 | | Etotal =129.025 grad(E)=0.324 E(BOND)=55.220 E(ANGL)=37.026 | | E(DIHE)=5.728 E(IMPR)=28.958 E(VDW )=14.829 E(ELEC)=73.810 | | E(HARM)=0.000 E(CDIH)=3.827 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 | ------------------------------------------------------------------------------- NBONDS: found 765223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8917.600 E(kin)=5710.816 temperature=324.450 | | Etotal =-14628.416 grad(E)=28.055 E(BOND)=2037.761 E(ANGL)=1539.383 | | E(DIHE)=2881.186 E(IMPR)=301.595 E(VDW )=859.702 E(ELEC)=-22364.084 | | E(HARM)=0.000 E(CDIH)=13.267 E(NCS )=0.000 E(NOE )=102.775 | | 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)=-8840.053 E(kin)=5744.580 temperature=326.368 | | Etotal =-14584.634 grad(E)=27.934 E(BOND)=2020.564 E(ANGL)=1572.200 | | E(DIHE)=2879.075 E(IMPR)=317.865 E(VDW )=815.167 E(ELEC)=-22299.223 | | E(HARM)=0.000 E(CDIH)=11.063 E(NCS )=0.000 E(NOE )=98.656 | | 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)=55.329 E(kin)=33.778 temperature=1.919 | | Etotal =54.597 grad(E)=0.170 E(BOND)=46.815 E(ANGL)=28.143 | | E(DIHE)=6.547 E(IMPR)=14.863 E(VDW )=35.540 E(ELEC)=75.682 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=4.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8694.081 E(kin)=5769.233 temperature=327.769 | | Etotal =-14463.313 grad(E)=28.117 E(BOND)=2036.831 E(ANGL)=1589.945 | | E(DIHE)=2879.237 E(IMPR)=332.073 E(VDW )=778.579 E(ELEC)=-22187.856 | | E(HARM)=0.000 E(CDIH)=12.098 E(NCS )=0.000 E(NOE )=95.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.655 E(kin)=62.088 temperature=3.527 | | Etotal =156.629 grad(E)=0.317 E(BOND)=53.713 E(ANGL)=37.368 | | E(DIHE)=6.153 E(IMPR)=27.048 E(VDW )=45.608 E(ELEC)=134.129 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=5.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8931.882 E(kin)=5783.952 temperature=328.605 | | Etotal =-14715.834 grad(E)=27.373 E(BOND)=1957.906 E(ANGL)=1583.202 | | E(DIHE)=2877.236 E(IMPR)=334.824 E(VDW )=844.781 E(ELEC)=-22418.999 | | E(HARM)=0.000 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=92.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8913.407 E(kin)=5722.793 temperature=325.130 | | Etotal =-14636.200 grad(E)=27.852 E(BOND)=2020.206 E(ANGL)=1567.391 | | E(DIHE)=2883.036 E(IMPR)=313.754 E(VDW )=869.764 E(ELEC)=-22399.167 | | E(HARM)=0.000 E(CDIH)=10.898 E(NCS )=0.000 E(NOE )=97.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.636 E(kin)=33.317 temperature=1.893 | | Etotal =35.108 grad(E)=0.231 E(BOND)=46.765 E(ANGL)=24.551 | | E(DIHE)=6.196 E(IMPR)=15.610 E(VDW )=16.334 E(ELEC)=42.429 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=3.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8767.189 E(kin)=5753.753 temperature=326.889 | | Etotal =-14520.942 grad(E)=28.028 E(BOND)=2031.289 E(ANGL)=1582.427 | | E(DIHE)=2880.503 E(IMPR)=325.967 E(VDW )=808.974 E(ELEC)=-22258.293 | | E(HARM)=0.000 E(CDIH)=11.698 E(NCS )=0.000 E(NOE )=96.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.761 E(kin)=58.474 temperature=3.322 | | Etotal =152.997 grad(E)=0.317 E(BOND)=52.094 E(ANGL)=35.283 | | E(DIHE)=6.422 E(IMPR)=25.368 E(VDW )=57.649 E(ELEC)=150.055 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=5.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8989.609 E(kin)=5719.553 temperature=324.946 | | Etotal =-14709.161 grad(E)=27.773 E(BOND)=1998.201 E(ANGL)=1583.699 | | E(DIHE)=2884.623 E(IMPR)=315.142 E(VDW )=883.608 E(ELEC)=-22474.559 | | E(HARM)=0.000 E(CDIH)=7.768 E(NCS )=0.000 E(NOE )=92.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8956.586 E(kin)=5727.069 temperature=325.373 | | Etotal =-14683.655 grad(E)=27.889 E(BOND)=2016.623 E(ANGL)=1567.784 | | E(DIHE)=2890.223 E(IMPR)=317.754 E(VDW )=868.233 E(ELEC)=-22449.465 | | E(HARM)=0.000 E(CDIH)=13.562 E(NCS )=0.000 E(NOE )=91.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.733 E(kin)=35.141 temperature=1.996 | | Etotal =39.967 grad(E)=0.202 E(BOND)=41.461 E(ANGL)=30.576 | | E(DIHE)=9.822 E(IMPR)=11.698 E(VDW )=16.556 E(ELEC)=49.827 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=8.945 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8814.539 E(kin)=5747.082 temperature=326.510 | | Etotal =-14561.620 grad(E)=27.994 E(BOND)=2027.623 E(ANGL)=1578.766 | | E(DIHE)=2882.933 E(IMPR)=323.914 E(VDW )=823.789 E(ELEC)=-22306.086 | | E(HARM)=0.000 E(CDIH)=12.164 E(NCS )=0.000 E(NOE )=95.276 | | 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 200 steps ----------------------- | E(kin)+E(total)=185.535 E(kin)=54.833 temperature=3.115 | | Etotal =151.392 grad(E)=0.299 E(BOND)=50.054 E(ANGL)=34.750 | | E(DIHE)=8.530 E(IMPR)=23.011 E(VDW )=56.741 E(ELEC)=156.079 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=6.670 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : -0.04466 -0.01131 0.03622 ang. mom. [amu A/ps] : -8008.03167-159964.45931 237866.54779 kin. ener. [Kcal/mol] : 1.21182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9338.104 E(kin)=5233.064 temperature=297.307 | | Etotal =-14571.168 grad(E)=27.970 E(BOND)=1965.461 E(ANGL)=1630.753 | | E(DIHE)=2884.623 E(IMPR)=438.820 E(VDW )=883.608 E(ELEC)=-22474.559 | | E(HARM)=0.000 E(CDIH)=7.768 E(NCS )=0.000 E(NOE )=92.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9818.696 E(kin)=5353.741 temperature=304.163 | | Etotal =-15172.438 grad(E)=27.128 E(BOND)=1928.178 E(ANGL)=1495.779 | | E(DIHE)=2878.976 E(IMPR)=295.874 E(VDW )=868.471 E(ELEC)=-22738.498 | | E(HARM)=0.000 E(CDIH)=11.363 E(NCS )=0.000 E(NOE )=87.420 | | 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)=-9625.670 E(kin)=5341.929 temperature=303.492 | | Etotal =-14967.598 grad(E)=27.335 E(BOND)=1968.196 E(ANGL)=1501.482 | | E(DIHE)=2898.453 E(IMPR)=304.825 E(VDW )=845.186 E(ELEC)=-22590.937 | | E(HARM)=0.000 E(CDIH)=10.305 E(NCS )=0.000 E(NOE )=94.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.503 E(kin)=34.217 temperature=1.944 | | Etotal =131.172 grad(E)=0.212 E(BOND)=38.600 E(ANGL)=32.036 | | E(DIHE)=11.693 E(IMPR)=18.507 E(VDW )=28.558 E(ELEC)=93.145 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=4.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9998.061 E(kin)=5297.489 temperature=300.967 | | Etotal =-15295.550 grad(E)=26.618 E(BOND)=1912.879 E(ANGL)=1455.515 | | E(DIHE)=2886.950 E(IMPR)=304.318 E(VDW )=900.490 E(ELEC)=-22868.072 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=104.739 | | 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)=-9940.173 E(kin)=5300.400 temperature=301.133 | | Etotal =-15240.572 grad(E)=26.965 E(BOND)=1927.456 E(ANGL)=1475.020 | | E(DIHE)=2874.202 E(IMPR)=289.554 E(VDW )=876.437 E(ELEC)=-22792.108 | | E(HARM)=0.000 E(CDIH)=10.252 E(NCS )=0.000 E(NOE )=98.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.329 E(kin)=33.255 temperature=1.889 | | Etotal =38.111 grad(E)=0.247 E(BOND)=30.057 E(ANGL)=23.453 | | E(DIHE)=6.114 E(IMPR)=11.291 E(VDW )=25.299 E(ELEC)=30.261 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=4.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9782.921 E(kin)=5321.164 temperature=302.312 | | Etotal =-15104.085 grad(E)=27.150 E(BOND)=1947.826 E(ANGL)=1488.251 | | E(DIHE)=2886.327 E(IMPR)=297.189 E(VDW )=860.812 E(ELEC)=-22691.522 | | E(HARM)=0.000 E(CDIH)=10.278 E(NCS )=0.000 E(NOE )=96.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.411 E(kin)=39.617 temperature=2.251 | | Etotal =167.206 grad(E)=0.295 E(BOND)=40.145 E(ANGL)=31.036 | | E(DIHE)=15.300 E(IMPR)=17.126 E(VDW )=31.176 E(ELEC)=122.120 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=4.706 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9943.578 E(kin)=5281.491 temperature=300.058 | | Etotal =-15225.069 grad(E)=26.719 E(BOND)=1957.092 E(ANGL)=1434.329 | | E(DIHE)=2884.456 E(IMPR)=270.369 E(VDW )=962.908 E(ELEC)=-22827.826 | | E(HARM)=0.000 E(CDIH)=7.603 E(NCS )=0.000 E(NOE )=86.001 | | 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)=-9973.848 E(kin)=5273.419 temperature=299.600 | | Etotal =-15247.267 grad(E)=26.924 E(BOND)=1930.450 E(ANGL)=1455.902 | | E(DIHE)=2894.240 E(IMPR)=289.119 E(VDW )=983.489 E(ELEC)=-22906.836 | | E(HARM)=0.000 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=97.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.593 E(kin)=39.891 temperature=2.266 | | Etotal =53.230 grad(E)=0.336 E(BOND)=28.046 E(ANGL)=29.394 | | E(DIHE)=8.957 E(IMPR)=9.544 E(VDW )=43.387 E(ELEC)=44.964 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=8.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9846.563 E(kin)=5305.249 temperature=301.408 | | Etotal =-15151.813 grad(E)=27.075 E(BOND)=1942.034 E(ANGL)=1477.468 | | E(DIHE)=2888.965 E(IMPR)=294.499 E(VDW )=901.704 E(ELEC)=-22763.294 | | E(HARM)=0.000 E(CDIH)=9.949 E(NCS )=0.000 E(NOE )=96.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.453 E(kin)=45.644 temperature=2.593 | | Etotal =155.367 grad(E)=0.327 E(BOND)=37.466 E(ANGL)=34.099 | | E(DIHE)=14.025 E(IMPR)=15.504 E(VDW )=67.969 E(ELEC)=144.632 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=6.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9899.348 E(kin)=5328.293 temperature=302.717 | | Etotal =-15227.641 grad(E)=26.929 E(BOND)=1900.911 E(ANGL)=1502.844 | | E(DIHE)=2868.914 E(IMPR)=309.118 E(VDW )=955.831 E(ELEC)=-22877.062 | | E(HARM)=0.000 E(CDIH)=9.099 E(NCS )=0.000 E(NOE )=102.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9913.729 E(kin)=5276.091 temperature=299.752 | | Etotal =-15189.819 grad(E)=27.001 E(BOND)=1937.558 E(ANGL)=1486.918 | | E(DIHE)=2878.641 E(IMPR)=295.845 E(VDW )=933.347 E(ELEC)=-22828.990 | | E(HARM)=0.000 E(CDIH)=13.458 E(NCS )=0.000 E(NOE )=93.404 | | 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)=11.502 E(kin)=31.434 temperature=1.786 | | Etotal =31.022 grad(E)=0.224 E(BOND)=21.633 E(ANGL)=31.239 | | E(DIHE)=5.303 E(IMPR)=17.208 E(VDW )=18.483 E(ELEC)=20.045 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=6.824 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9863.355 E(kin)=5297.960 temperature=300.994 | | Etotal =-15161.314 grad(E)=27.056 E(BOND)=1940.915 E(ANGL)=1479.831 | | E(DIHE)=2886.384 E(IMPR)=294.835 E(VDW )=909.615 E(ELEC)=-22779.718 | | E(HARM)=0.000 E(CDIH)=10.827 E(NCS )=0.000 E(NOE )=95.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.915 E(kin)=44.373 temperature=2.521 | | Etotal =136.439 grad(E)=0.306 E(BOND)=34.257 E(ANGL)=33.656 | | E(DIHE)=13.212 E(IMPR)=15.958 E(VDW )=61.139 E(ELEC)=128.835 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : -0.04347 -0.06961 0.00389 ang. mom. [amu A/ps] :-199400.26779 30480.99093 157385.84734 kin. ener. [Kcal/mol] : 2.38180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10279.660 E(kin)=4832.197 temperature=274.533 | | Etotal =-15111.857 grad(E)=27.175 E(BOND)=1871.545 E(ANGL)=1548.152 | | E(DIHE)=2868.914 E(IMPR)=408.960 E(VDW )=955.831 E(ELEC)=-22877.062 | | E(HARM)=0.000 E(CDIH)=9.099 E(NCS )=0.000 E(NOE )=102.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10907.000 E(kin)=4872.969 temperature=276.849 | | Etotal =-15779.969 grad(E)=25.954 E(BOND)=1824.060 E(ANGL)=1353.644 | | E(DIHE)=2872.195 E(IMPR)=280.421 E(VDW )=1080.779 E(ELEC)=-23301.186 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=99.835 | | 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)=-10652.897 E(kin)=4918.306 temperature=279.425 | | Etotal =-15571.203 grad(E)=26.153 E(BOND)=1848.937 E(ANGL)=1383.506 | | E(DIHE)=2883.773 E(IMPR)=285.147 E(VDW )=1020.790 E(ELEC)=-23100.195 | | E(HARM)=0.000 E(CDIH)=12.244 E(NCS )=0.000 E(NOE )=94.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.669 E(kin)=44.004 temperature=2.500 | | Etotal =160.164 grad(E)=0.330 E(BOND)=42.942 E(ANGL)=39.589 | | E(DIHE)=8.131 E(IMPR)=28.532 E(VDW )=52.761 E(ELEC)=151.127 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=6.110 | | 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 777760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10998.755 E(kin)=4863.015 temperature=276.283 | | Etotal =-15861.770 grad(E)=25.617 E(BOND)=1779.602 E(ANGL)=1371.971 | | E(DIHE)=2869.785 E(IMPR)=255.485 E(VDW )=1080.320 E(ELEC)=-23327.248 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=99.754 | | 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)=-10974.617 E(kin)=4850.365 temperature=275.565 | | Etotal =-15824.981 grad(E)=25.741 E(BOND)=1816.003 E(ANGL)=1360.438 | | E(DIHE)=2883.374 E(IMPR)=268.817 E(VDW )=1057.772 E(ELEC)=-23314.303 | | E(HARM)=0.000 E(CDIH)=10.881 E(NCS )=0.000 E(NOE )=92.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.908 E(kin)=23.672 temperature=1.345 | | Etotal =29.239 grad(E)=0.169 E(BOND)=38.510 E(ANGL)=20.799 | | E(DIHE)=7.835 E(IMPR)=8.208 E(VDW )=22.731 E(ELEC)=53.067 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10813.757 E(kin)=4884.335 temperature=277.495 | | Etotal =-15698.092 grad(E)=25.947 E(BOND)=1832.470 E(ANGL)=1371.972 | | E(DIHE)=2883.573 E(IMPR)=276.982 E(VDW )=1039.281 E(ELEC)=-23207.249 | | E(HARM)=0.000 E(CDIH)=11.563 E(NCS )=0.000 E(NOE )=93.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.051 E(kin)=49.014 temperature=2.785 | | Etotal =171.332 grad(E)=0.333 E(BOND)=43.985 E(ANGL)=33.660 | | E(DIHE)=7.987 E(IMPR)=22.525 E(VDW )=44.633 E(ELEC)=155.847 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=6.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11062.511 E(kin)=4885.023 temperature=277.534 | | Etotal =-15947.533 grad(E)=25.320 E(BOND)=1746.335 E(ANGL)=1357.906 | | E(DIHE)=2885.017 E(IMPR)=235.681 E(VDW )=1042.493 E(ELEC)=-23306.783 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=81.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11020.386 E(kin)=4848.241 temperature=275.444 | | Etotal =-15868.628 grad(E)=25.638 E(BOND)=1802.799 E(ANGL)=1354.364 | | E(DIHE)=2872.232 E(IMPR)=263.551 E(VDW )=1050.569 E(ELEC)=-23323.388 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=100.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.740 E(kin)=25.816 temperature=1.467 | | Etotal =37.351 grad(E)=0.179 E(BOND)=38.488 E(ANGL)=19.097 | | E(DIHE)=7.253 E(IMPR)=11.396 E(VDW )=29.920 E(ELEC)=33.233 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=7.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10882.633 E(kin)=4872.304 temperature=276.811 | | Etotal =-15754.937 grad(E)=25.844 E(BOND)=1822.580 E(ANGL)=1366.103 | | E(DIHE)=2879.793 E(IMPR)=272.505 E(VDW )=1043.044 E(ELEC)=-23245.962 | | E(HARM)=0.000 E(CDIH)=11.160 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.632 E(kin)=45.970 temperature=2.612 | | Etotal =162.780 grad(E)=0.325 E(BOND)=44.489 E(ANGL)=30.754 | | E(DIHE)=9.415 E(IMPR)=20.534 E(VDW )=40.679 E(ELEC)=139.849 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=7.511 | | 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 779927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11147.038 E(kin)=4866.244 temperature=276.467 | | Etotal =-16013.282 grad(E)=25.444 E(BOND)=1756.694 E(ANGL)=1333.037 | | E(DIHE)=2888.493 E(IMPR)=265.002 E(VDW )=1040.012 E(ELEC)=-23402.196 | | E(HARM)=0.000 E(CDIH)=8.005 E(NCS )=0.000 E(NOE )=97.671 | | 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)=-11104.538 E(kin)=4851.299 temperature=275.618 | | Etotal =-15955.836 grad(E)=25.504 E(BOND)=1803.651 E(ANGL)=1330.796 | | E(DIHE)=2888.441 E(IMPR)=262.282 E(VDW )=1050.710 E(ELEC)=-23391.395 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=90.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.054 E(kin)=21.001 temperature=1.193 | | Etotal =35.291 grad(E)=0.131 E(BOND)=40.898 E(ANGL)=15.194 | | E(DIHE)=6.055 E(IMPR)=11.258 E(VDW )=11.104 E(ELEC)=48.909 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=6.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10938.109 E(kin)=4867.053 temperature=276.513 | | Etotal =-15805.162 grad(E)=25.759 E(BOND)=1817.848 E(ANGL)=1357.276 | | E(DIHE)=2881.955 E(IMPR)=269.949 E(VDW )=1044.960 E(ELEC)=-23282.320 | | E(HARM)=0.000 E(CDIH)=10.657 E(NCS )=0.000 E(NOE )=94.513 | | 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 200 steps ----------------------- | E(kin)+E(total)=195.278 E(kin)=42.165 temperature=2.396 | | Etotal =166.589 grad(E)=0.325 E(BOND)=44.382 E(ANGL)=31.635 | | E(DIHE)=9.470 E(IMPR)=19.170 E(VDW )=35.818 E(ELEC)=138.680 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=7.675 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : -0.00699 0.01572 0.00662 ang. mom. [amu A/ps] : 21922.96400-210549.77680 83728.49976 kin. ener. [Kcal/mol] : 0.11987 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11496.268 E(kin)=4417.091 temperature=250.949 | | Etotal =-15913.359 grad(E)=25.822 E(BOND)=1728.522 E(ANGL)=1374.552 | | E(DIHE)=2888.493 E(IMPR)=351.581 E(VDW )=1040.012 E(ELEC)=-23402.196 | | E(HARM)=0.000 E(CDIH)=8.005 E(NCS )=0.000 E(NOE )=97.671 | | 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 781348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11935.900 E(kin)=4465.616 temperature=253.706 | | Etotal =-16401.516 grad(E)=24.653 E(BOND)=1670.496 E(ANGL)=1247.655 | | E(DIHE)=2891.132 E(IMPR)=266.690 E(VDW )=1049.720 E(ELEC)=-23624.332 | | E(HARM)=0.000 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=86.645 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11776.241 E(kin)=4454.462 temperature=253.072 | | Etotal =-16230.703 grad(E)=25.113 E(BOND)=1756.033 E(ANGL)=1278.157 | | E(DIHE)=2889.000 E(IMPR)=272.755 E(VDW )=1062.215 E(ELEC)=-23589.458 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=91.148 | | 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)=137.897 E(kin)=39.604 temperature=2.250 | | Etotal =116.926 grad(E)=0.239 E(BOND)=36.926 E(ANGL)=30.421 | | E(DIHE)=6.892 E(IMPR)=18.933 E(VDW )=26.303 E(ELEC)=87.650 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=4.146 | | 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 782453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12068.865 E(kin)=4415.043 temperature=250.833 | | Etotal =-16483.908 grad(E)=24.588 E(BOND)=1690.898 E(ANGL)=1268.700 | | E(DIHE)=2881.468 E(IMPR)=255.574 E(VDW )=1123.670 E(ELEC)=-23798.151 | | E(HARM)=0.000 E(CDIH)=9.946 E(NCS )=0.000 E(NOE )=83.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12026.442 E(kin)=4415.672 temperature=250.868 | | Etotal =-16442.114 grad(E)=24.768 E(BOND)=1732.909 E(ANGL)=1242.301 | | E(DIHE)=2882.423 E(IMPR)=263.593 E(VDW )=1059.814 E(ELEC)=-23732.503 | | E(HARM)=0.000 E(CDIH)=10.260 E(NCS )=0.000 E(NOE )=99.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.653 E(kin)=31.617 temperature=1.796 | | Etotal =39.183 grad(E)=0.281 E(BOND)=36.773 E(ANGL)=25.029 | | E(DIHE)=8.701 E(IMPR)=11.215 E(VDW )=30.954 E(ELEC)=46.695 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=7.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11901.341 E(kin)=4435.067 temperature=251.970 | | Etotal =-16336.408 grad(E)=24.940 E(BOND)=1744.471 E(ANGL)=1260.229 | | E(DIHE)=2885.711 E(IMPR)=268.174 E(VDW )=1061.014 E(ELEC)=-23660.981 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=95.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.603 E(kin)=40.746 temperature=2.315 | | Etotal =137.030 grad(E)=0.312 E(BOND)=38.621 E(ANGL)=33.126 | | E(DIHE)=8.510 E(IMPR)=16.221 E(VDW )=28.748 E(ELEC)=100.235 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=7.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12168.132 E(kin)=4415.265 temperature=250.845 | | Etotal =-16583.398 grad(E)=24.748 E(BOND)=1698.138 E(ANGL)=1254.438 | | E(DIHE)=2875.402 E(IMPR)=251.298 E(VDW )=1141.415 E(ELEC)=-23913.756 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=100.403 | | 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)=-12109.612 E(kin)=4413.718 temperature=250.757 | | Etotal =-16523.330 grad(E)=24.655 E(BOND)=1725.808 E(ANGL)=1235.682 | | E(DIHE)=2873.487 E(IMPR)=254.518 E(VDW )=1129.728 E(ELEC)=-23849.041 | | E(HARM)=0.000 E(CDIH)=11.216 E(NCS )=0.000 E(NOE )=95.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.410 E(kin)=31.079 temperature=1.766 | | Etotal =40.393 grad(E)=0.292 E(BOND)=29.007 E(ANGL)=22.664 | | E(DIHE)=3.961 E(IMPR)=8.946 E(VDW )=10.847 E(ELEC)=35.973 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=4.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11970.765 E(kin)=4427.951 temperature=251.566 | | Etotal =-16398.715 grad(E)=24.845 E(BOND)=1738.250 E(ANGL)=1252.047 | | E(DIHE)=2881.637 E(IMPR)=263.622 E(VDW )=1083.919 E(ELEC)=-23723.667 | | E(HARM)=0.000 E(CDIH)=10.308 E(NCS )=0.000 E(NOE )=95.170 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.237 E(kin)=39.116 temperature=2.222 | | Etotal =144.313 grad(E)=0.334 E(BOND)=36.773 E(ANGL)=32.198 | | E(DIHE)=9.312 E(IMPR)=15.605 E(VDW )=40.490 E(ELEC)=122.428 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=6.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12181.026 E(kin)=4328.972 temperature=245.943 | | Etotal =-16509.998 grad(E)=24.937 E(BOND)=1751.898 E(ANGL)=1252.259 | | E(DIHE)=2861.799 E(IMPR)=261.368 E(VDW )=1230.963 E(ELEC)=-23986.342 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=108.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12194.624 E(kin)=4400.277 temperature=249.994 | | Etotal =-16594.901 grad(E)=24.535 E(BOND)=1728.969 E(ANGL)=1226.061 | | E(DIHE)=2874.809 E(IMPR)=252.200 E(VDW )=1181.178 E(ELEC)=-23968.808 | | E(HARM)=0.000 E(CDIH)=10.036 E(NCS )=0.000 E(NOE )=100.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.085 E(kin)=33.585 temperature=1.908 | | Etotal =35.146 grad(E)=0.272 E(BOND)=28.461 E(ANGL)=22.239 | | E(DIHE)=6.222 E(IMPR)=10.981 E(VDW )=31.508 E(ELEC)=31.945 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=7.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12026.730 E(kin)=4421.032 temperature=251.173 | | Etotal =-16447.762 grad(E)=24.768 E(BOND)=1735.929 E(ANGL)=1245.550 | | E(DIHE)=2879.930 E(IMPR)=260.767 E(VDW )=1108.234 E(ELEC)=-23784.953 | | E(HARM)=0.000 E(CDIH)=10.240 E(NCS )=0.000 E(NOE )=96.541 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.268 E(kin)=39.663 temperature=2.253 | | Etotal =152.136 grad(E)=0.347 E(BOND)=35.112 E(ANGL)=32.059 | | E(DIHE)=9.135 E(IMPR)=15.403 E(VDW )=57.021 E(ELEC)=150.878 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=7.047 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : -0.00303 -0.00017 0.00321 ang. mom. [amu A/ps] : 21728.97991 132274.54374-111857.06082 kin. ener. [Kcal/mol] : 0.00689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12432.440 E(kin)=3983.766 temperature=226.330 | | Etotal =-16416.207 grad(E)=25.449 E(BOND)=1724.451 E(ANGL)=1291.304 | | E(DIHE)=2861.799 E(IMPR)=343.561 E(VDW )=1230.963 E(ELEC)=-23986.342 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=108.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12982.757 E(kin)=3978.657 temperature=226.040 | | Etotal =-16961.414 grad(E)=24.422 E(BOND)=1628.026 E(ANGL)=1164.555 | | E(DIHE)=2874.501 E(IMPR)=248.933 E(VDW )=1098.940 E(ELEC)=-24084.445 | | E(HARM)=0.000 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=96.415 | | 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)=-12811.159 E(kin)=4027.526 temperature=228.817 | | Etotal =-16838.686 grad(E)=24.309 E(BOND)=1659.318 E(ANGL)=1169.939 | | E(DIHE)=2873.181 E(IMPR)=262.128 E(VDW )=1168.951 E(ELEC)=-24080.666 | | E(HARM)=0.000 E(CDIH)=9.947 E(NCS )=0.000 E(NOE )=98.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.176 E(kin)=50.735 temperature=2.882 | | Etotal =123.170 grad(E)=0.319 E(BOND)=33.419 E(ANGL)=36.884 | | E(DIHE)=5.309 E(IMPR)=17.274 E(VDW )=50.681 E(ELEC)=35.001 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=4.227 | | 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 788364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13141.567 E(kin)=3982.667 temperature=226.268 | | Etotal =-17124.234 grad(E)=23.548 E(BOND)=1571.268 E(ANGL)=1141.361 | | E(DIHE)=2868.674 E(IMPR)=241.924 E(VDW )=1187.310 E(ELEC)=-24233.083 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=91.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13066.332 E(kin)=3978.934 temperature=226.056 | | Etotal =-17045.266 grad(E)=23.911 E(BOND)=1627.518 E(ANGL)=1138.532 | | E(DIHE)=2871.103 E(IMPR)=245.878 E(VDW )=1162.451 E(ELEC)=-24199.408 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=98.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.547 E(kin)=25.205 temperature=1.432 | | Etotal =48.932 grad(E)=0.286 E(BOND)=22.263 E(ANGL)=18.383 | | E(DIHE)=5.748 E(IMPR)=12.688 E(VDW )=36.846 E(ELEC)=66.367 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12938.746 E(kin)=4003.230 temperature=227.436 | | Etotal =-16941.976 grad(E)=24.110 E(BOND)=1643.418 E(ANGL)=1154.236 | | E(DIHE)=2872.142 E(IMPR)=254.003 E(VDW )=1165.701 E(ELEC)=-24140.037 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=98.659 | | 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)=174.981 E(kin)=46.851 temperature=2.662 | | Etotal =139.468 grad(E)=0.363 E(BOND)=32.543 E(ANGL)=33.102 | | E(DIHE)=5.630 E(IMPR)=17.196 E(VDW )=44.426 E(ELEC)=79.622 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=4.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13196.542 E(kin)=3968.567 temperature=225.467 | | Etotal =-17165.109 grad(E)=23.663 E(BOND)=1594.542 E(ANGL)=1088.782 | | E(DIHE)=2880.413 E(IMPR)=228.898 E(VDW )=1242.588 E(ELEC)=-24298.284 | | E(HARM)=0.000 E(CDIH)=11.043 E(NCS )=0.000 E(NOE )=86.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13173.136 E(kin)=3966.906 temperature=225.373 | | Etotal =-17140.042 grad(E)=23.776 E(BOND)=1626.105 E(ANGL)=1108.638 | | E(DIHE)=2874.419 E(IMPR)=239.676 E(VDW )=1195.835 E(ELEC)=-24288.984 | | E(HARM)=0.000 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=95.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.232 E(kin)=24.821 temperature=1.410 | | Etotal =38.806 grad(E)=0.168 E(BOND)=23.124 E(ANGL)=25.898 | | E(DIHE)=5.604 E(IMPR)=8.981 E(VDW )=19.899 E(ELEC)=30.553 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=4.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13016.876 E(kin)=3991.122 temperature=226.748 | | Etotal =-17007.998 grad(E)=23.998 E(BOND)=1637.647 E(ANGL)=1139.036 | | E(DIHE)=2872.901 E(IMPR)=249.227 E(VDW )=1175.746 E(ELEC)=-24189.686 | | E(HARM)=0.000 E(CDIH)=9.554 E(NCS )=0.000 E(NOE )=97.576 | | 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 150 steps ----------------------- | E(kin)+E(total)=181.569 E(kin)=44.293 temperature=2.516 | | Etotal =148.954 grad(E)=0.349 E(BOND)=30.836 E(ANGL)=37.631 | | E(DIHE)=5.723 E(IMPR)=16.420 E(VDW )=40.615 E(ELEC)=97.302 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=4.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 790188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13194.880 E(kin)=3956.326 temperature=224.772 | | Etotal =-17151.206 grad(E)=23.738 E(BOND)=1636.343 E(ANGL)=1115.038 | | E(DIHE)=2881.996 E(IMPR)=230.305 E(VDW )=1266.113 E(ELEC)=-24375.889 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=87.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13196.233 E(kin)=3960.245 temperature=224.994 | | Etotal =-17156.478 grad(E)=23.735 E(BOND)=1633.910 E(ANGL)=1112.241 | | E(DIHE)=2886.205 E(IMPR)=238.033 E(VDW )=1293.645 E(ELEC)=-24419.322 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=91.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.444 E(kin)=17.339 temperature=0.985 | | Etotal =17.552 grad(E)=0.130 E(BOND)=17.345 E(ANGL)=10.998 | | E(DIHE)=5.205 E(IMPR)=7.581 E(VDW )=19.405 E(ELEC)=36.365 | | E(HARM)=0.000 E(CDIH)=1.629 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 200 steps ----------------------------- | E(kin)+E(total)=-13061.715 E(kin)=3983.403 temperature=226.310 | | Etotal =-17045.118 grad(E)=23.932 E(BOND)=1636.713 E(ANGL)=1132.338 | | E(DIHE)=2876.227 E(IMPR)=246.429 E(VDW )=1205.221 E(ELEC)=-24247.095 | | E(HARM)=0.000 E(CDIH)=8.954 E(NCS )=0.000 E(NOE )=96.096 | | 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 200 steps ----------------------- | E(kin)+E(total)=175.406 E(kin)=41.537 temperature=2.360 | | Etotal =144.400 grad(E)=0.330 E(BOND)=28.125 E(ANGL)=35.028 | | E(DIHE)=8.033 E(IMPR)=15.495 E(VDW )=62.750 E(ELEC)=131.601 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=5.226 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.02070 -0.00984 0.02870 ang. mom. [amu A/ps] :-193936.47472 112299.37183 -229.42943 kin. ener. [Kcal/mol] : 0.47600 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13666.109 E(kin)=3452.541 temperature=196.150 | | Etotal =-17118.651 grad(E)=23.863 E(BOND)=1613.278 E(ANGL)=1151.243 | | E(DIHE)=2881.996 E(IMPR)=249.721 E(VDW )=1266.113 E(ELEC)=-24375.889 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=87.674 | | 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 790821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14083.680 E(kin)=3513.907 temperature=199.636 | | Etotal =-17597.587 grad(E)=22.687 E(BOND)=1543.625 E(ANGL)=978.077 | | E(DIHE)=2876.493 E(IMPR)=225.602 E(VDW )=1286.803 E(ELEC)=-24623.459 | | E(HARM)=0.000 E(CDIH)=13.427 E(NCS )=0.000 E(NOE )=101.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13919.154 E(kin)=3571.859 temperature=202.929 | | Etotal =-17491.013 grad(E)=22.905 E(BOND)=1544.126 E(ANGL)=1046.298 | | E(DIHE)=2880.991 E(IMPR)=220.853 E(VDW )=1258.342 E(ELEC)=-24537.867 | | E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=88.069 | | 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)=134.891 E(kin)=36.183 temperature=2.056 | | Etotal =116.750 grad(E)=0.266 E(BOND)=29.549 E(ANGL)=29.839 | | E(DIHE)=6.916 E(IMPR)=9.753 E(VDW )=23.352 E(ELEC)=75.740 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=4.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14174.548 E(kin)=3475.632 temperature=197.462 | | Etotal =-17650.180 grad(E)=22.830 E(BOND)=1554.392 E(ANGL)=1024.098 | | E(DIHE)=2857.050 E(IMPR)=234.435 E(VDW )=1318.781 E(ELEC)=-24739.312 | | E(HARM)=0.000 E(CDIH)=7.348 E(NCS )=0.000 E(NOE )=93.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14109.379 E(kin)=3530.626 temperature=200.586 | | Etotal =-17640.005 grad(E)=22.625 E(BOND)=1524.869 E(ANGL)=1017.361 | | E(DIHE)=2869.368 E(IMPR)=214.628 E(VDW )=1323.616 E(ELEC)=-24693.390 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=95.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.332 E(kin)=27.741 temperature=1.576 | | Etotal =44.336 grad(E)=0.157 E(BOND)=24.593 E(ANGL)=22.421 | | E(DIHE)=6.965 E(IMPR)=9.498 E(VDW )=17.577 E(ELEC)=51.756 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=4.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14014.267 E(kin)=3551.242 temperature=201.757 | | Etotal =-17565.509 grad(E)=22.765 E(BOND)=1534.498 E(ANGL)=1031.829 | | E(DIHE)=2875.180 E(IMPR)=217.740 E(VDW )=1290.979 E(ELEC)=-24615.628 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=91.919 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.627 E(kin)=38.268 temperature=2.174 | | Etotal =115.533 grad(E)=0.260 E(BOND)=28.839 E(ANGL)=30.098 | | E(DIHE)=9.052 E(IMPR)=10.117 E(VDW )=38.631 E(ELEC)=101.264 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=5.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14147.631 E(kin)=3508.858 temperature=199.349 | | Etotal =-17656.489 grad(E)=22.647 E(BOND)=1518.593 E(ANGL)=1013.115 | | E(DIHE)=2875.710 E(IMPR)=209.296 E(VDW )=1337.252 E(ELEC)=-24717.810 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=97.929 | | 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)=-14168.856 E(kin)=3518.107 temperature=199.875 | | Etotal =-17686.963 grad(E)=22.494 E(BOND)=1519.374 E(ANGL)=1028.084 | | E(DIHE)=2861.119 E(IMPR)=203.908 E(VDW )=1305.718 E(ELEC)=-24708.253 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=95.893 | | 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)=7.943 E(kin)=21.892 temperature=1.244 | | Etotal =22.668 grad(E)=0.120 E(BOND)=15.795 E(ANGL)=20.064 | | E(DIHE)=6.519 E(IMPR)=8.676 E(VDW )=20.798 E(ELEC)=10.590 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=3.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14065.797 E(kin)=3540.197 temperature=201.130 | | Etotal =-17605.994 grad(E)=22.674 E(BOND)=1529.456 E(ANGL)=1030.581 | | E(DIHE)=2870.493 E(IMPR)=213.130 E(VDW )=1295.892 E(ELEC)=-24646.503 | | E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=93.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.328 E(kin)=37.149 temperature=2.111 | | Etotal =111.121 grad(E)=0.257 E(BOND)=26.238 E(ANGL)=27.225 | | E(DIHE)=10.617 E(IMPR)=11.655 E(VDW )=34.458 E(ELEC)=93.703 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=5.613 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14132.910 E(kin)=3507.478 temperature=199.271 | | Etotal =-17640.389 grad(E)=22.631 E(BOND)=1530.798 E(ANGL)=1057.443 | | E(DIHE)=2865.255 E(IMPR)=213.419 E(VDW )=1339.865 E(ELEC)=-24750.329 | | E(HARM)=0.000 E(CDIH)=10.342 E(NCS )=0.000 E(NOE )=92.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14131.362 E(kin)=3518.291 temperature=199.885 | | Etotal =-17649.653 grad(E)=22.533 E(BOND)=1520.152 E(ANGL)=1034.200 | | E(DIHE)=2864.530 E(IMPR)=214.170 E(VDW )=1338.739 E(ELEC)=-24727.916 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=98.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.439 E(kin)=21.126 temperature=1.200 | | Etotal =23.483 grad(E)=0.143 E(BOND)=20.605 E(ANGL)=19.903 | | E(DIHE)=4.689 E(IMPR)=9.054 E(VDW )=13.181 E(ELEC)=21.664 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=4.570 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14082.188 E(kin)=3534.721 temperature=200.819 | | Etotal =-17616.909 grad(E)=22.639 E(BOND)=1527.130 E(ANGL)=1031.486 | | E(DIHE)=2869.002 E(IMPR)=213.390 E(VDW )=1306.604 E(ELEC)=-24666.856 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=94.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.123 E(kin)=35.165 temperature=1.998 | | Etotal =98.773 grad(E)=0.242 E(BOND)=25.273 E(ANGL)=25.640 | | E(DIHE)=9.834 E(IMPR)=11.072 E(VDW )=35.752 E(ELEC)=89.136 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : -0.00810 -0.04320 0.00432 ang. mom. [amu A/ps] : -34638.23395 62288.23616-102723.27885 kin. ener. [Kcal/mol] : 0.68815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14585.723 E(kin)=3030.142 temperature=172.152 | | Etotal =-17615.865 grad(E)=22.715 E(BOND)=1511.379 E(ANGL)=1092.466 | | E(DIHE)=2865.255 E(IMPR)=222.339 E(VDW )=1339.865 E(ELEC)=-24750.329 | | E(HARM)=0.000 E(CDIH)=10.342 E(NCS )=0.000 E(NOE )=92.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15050.823 E(kin)=3119.583 temperature=177.233 | | Etotal =-18170.405 grad(E)=21.467 E(BOND)=1441.441 E(ANGL)=936.238 | | E(DIHE)=2868.417 E(IMPR)=201.502 E(VDW )=1258.070 E(ELEC)=-24976.468 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=94.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14854.763 E(kin)=3138.791 temperature=178.325 | | Etotal =-17993.554 grad(E)=21.528 E(BOND)=1448.704 E(ANGL)=962.605 | | E(DIHE)=2861.860 E(IMPR)=203.415 E(VDW )=1292.258 E(ELEC)=-24864.899 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=94.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.898 E(kin)=30.857 temperature=1.753 | | Etotal =123.952 grad(E)=0.319 E(BOND)=24.029 E(ANGL)=30.632 | | E(DIHE)=5.922 E(IMPR)=8.497 E(VDW )=25.710 E(ELEC)=59.067 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15130.911 E(kin)=3079.991 temperature=174.984 | | Etotal =-18210.902 grad(E)=21.064 E(BOND)=1448.016 E(ANGL)=902.526 | | E(DIHE)=2853.842 E(IMPR)=202.164 E(VDW )=1437.999 E(ELEC)=-25154.370 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=91.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15123.182 E(kin)=3088.693 temperature=175.479 | | Etotal =-18211.875 grad(E)=21.103 E(BOND)=1421.305 E(ANGL)=919.336 | | E(DIHE)=2862.717 E(IMPR)=194.524 E(VDW )=1373.594 E(ELEC)=-25080.354 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=89.683 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.984 E(kin)=30.701 temperature=1.744 | | Etotal =29.496 grad(E)=0.361 E(BOND)=20.285 E(ANGL)=20.230 | | E(DIHE)=4.358 E(IMPR)=8.336 E(VDW )=48.643 E(ELEC)=51.638 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=3.999 | | 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)=-14988.973 E(kin)=3113.742 temperature=176.902 | | Etotal =-18102.715 grad(E)=21.316 E(BOND)=1435.005 E(ANGL)=940.971 | | E(DIHE)=2862.289 E(IMPR)=198.970 E(VDW )=1332.926 E(ELEC)=-24972.626 | | E(HARM)=0.000 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=92.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.379 E(kin)=39.684 temperature=2.255 | | Etotal =141.538 grad(E)=0.402 E(BOND)=26.117 E(ANGL)=33.791 | | E(DIHE)=5.217 E(IMPR)=9.519 E(VDW )=56.280 E(ELEC)=121.173 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=4.644 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15240.194 E(kin)=3115.921 temperature=177.025 | | Etotal =-18356.115 grad(E)=20.551 E(BOND)=1413.636 E(ANGL)=877.001 | | E(DIHE)=2858.615 E(IMPR)=176.173 E(VDW )=1434.175 E(ELEC)=-25229.567 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=105.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15191.280 E(kin)=3094.184 temperature=175.790 | | Etotal =-18285.464 grad(E)=20.988 E(BOND)=1415.951 E(ANGL)=903.286 | | E(DIHE)=2857.522 E(IMPR)=196.078 E(VDW )=1449.154 E(ELEC)=-25214.432 | | E(HARM)=0.000 E(CDIH)=7.890 E(NCS )=0.000 E(NOE )=99.087 | | 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)=30.258 E(kin)=25.305 temperature=1.438 | | Etotal =37.270 grad(E)=0.276 E(BOND)=19.788 E(ANGL)=20.979 | | E(DIHE)=6.142 E(IMPR)=6.045 E(VDW )=13.797 E(ELEC)=32.293 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=4.819 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15056.409 E(kin)=3107.223 temperature=176.531 | | Etotal =-18163.631 grad(E)=21.206 E(BOND)=1428.654 E(ANGL)=928.409 | | E(DIHE)=2860.700 E(IMPR)=198.006 E(VDW )=1371.669 E(ELEC)=-25053.228 | | E(HARM)=0.000 E(CDIH)=7.779 E(NCS )=0.000 E(NOE )=94.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.898 E(kin)=36.719 temperature=2.086 | | Etotal =145.740 grad(E)=0.396 E(BOND)=25.806 E(ANGL)=34.979 | | E(DIHE)=5.980 E(IMPR)=8.628 E(VDW )=71.952 E(ELEC)=152.084 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=5.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15236.587 E(kin)=3073.315 temperature=174.605 | | Etotal =-18309.902 grad(E)=20.920 E(BOND)=1444.286 E(ANGL)=879.918 | | E(DIHE)=2872.237 E(IMPR)=184.235 E(VDW )=1407.149 E(ELEC)=-25195.061 | | E(HARM)=0.000 E(CDIH)=6.761 E(NCS )=0.000 E(NOE )=90.572 | | 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)=-15231.262 E(kin)=3079.180 temperature=174.938 | | Etotal =-18310.442 grad(E)=20.943 E(BOND)=1412.804 E(ANGL)=900.966 | | E(DIHE)=2868.659 E(IMPR)=191.295 E(VDW )=1412.448 E(ELEC)=-25196.464 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=91.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.564 E(kin)=20.392 temperature=1.159 | | Etotal =21.882 grad(E)=0.200 E(BOND)=17.808 E(ANGL)=14.766 | | E(DIHE)=6.252 E(IMPR)=6.413 E(VDW )=20.887 E(ELEC)=20.118 | | E(HARM)=0.000 E(CDIH)=1.093 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 200 steps ----------------------------- | E(kin)+E(total)=-15100.122 E(kin)=3100.212 temperature=176.133 | | Etotal =-18200.334 grad(E)=21.140 E(BOND)=1424.691 E(ANGL)=921.548 | | E(DIHE)=2862.690 E(IMPR)=196.328 E(VDW )=1381.864 E(ELEC)=-25089.037 | | E(HARM)=0.000 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=93.743 | | 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 200 steps ----------------------- | E(kin)+E(total)=163.253 E(kin)=35.534 temperature=2.019 | | Etotal =141.743 grad(E)=0.375 E(BOND)=25.017 E(ANGL)=33.367 | | E(DIHE)=6.962 E(IMPR)=8.635 E(VDW )=65.603 E(ELEC)=145.929 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=5.499 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : -0.03351 0.01539 -0.01496 ang. mom. [amu A/ps] : 162179.58430-138597.83126-170559.90034 kin. ener. [Kcal/mol] : 0.55870 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15634.244 E(kin)=2645.908 temperature=150.322 | | Etotal =-18280.152 grad(E)=21.059 E(BOND)=1434.079 E(ANGL)=910.180 | | E(DIHE)=2872.237 E(IMPR)=193.930 E(VDW )=1407.149 E(ELEC)=-25195.061 | | E(HARM)=0.000 E(CDIH)=6.761 E(NCS )=0.000 E(NOE )=90.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16147.709 E(kin)=2671.129 temperature=151.755 | | Etotal =-18818.838 grad(E)=19.687 E(BOND)=1342.034 E(ANGL)=813.929 | | E(DIHE)=2847.143 E(IMPR)=174.490 E(VDW )=1449.603 E(ELEC)=-25547.559 | | E(HARM)=0.000 E(CDIH)=7.320 E(NCS )=0.000 E(NOE )=94.202 | | 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)=-15941.758 E(kin)=2703.400 temperature=153.589 | | Etotal =-18645.157 grad(E)=19.986 E(BOND)=1344.196 E(ANGL)=835.747 | | E(DIHE)=2856.023 E(IMPR)=183.858 E(VDW )=1403.884 E(ELEC)=-25364.930 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=89.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.070 E(kin)=33.924 temperature=1.927 | | Etotal =133.204 grad(E)=0.333 E(BOND)=36.040 E(ANGL)=25.490 | | E(DIHE)=9.009 E(IMPR)=5.673 E(VDW )=17.402 E(ELEC)=94.068 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16220.248 E(kin)=2646.402 temperature=150.351 | | Etotal =-18866.650 grad(E)=19.472 E(BOND)=1338.175 E(ANGL)=790.356 | | E(DIHE)=2840.469 E(IMPR)=202.386 E(VDW )=1542.102 E(ELEC)=-25669.065 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=83.162 | | 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)=-16186.675 E(kin)=2648.085 temperature=150.446 | | Etotal =-18834.760 grad(E)=19.525 E(BOND)=1318.821 E(ANGL)=808.548 | | E(DIHE)=2851.733 E(IMPR)=181.364 E(VDW )=1503.247 E(ELEC)=-25598.569 | | E(HARM)=0.000 E(CDIH)=7.393 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)=21.161 E(kin)=18.829 temperature=1.070 | | Etotal =27.777 grad(E)=0.145 E(BOND)=29.581 E(ANGL)=10.127 | | E(DIHE)=7.246 E(IMPR)=7.296 E(VDW )=19.642 E(ELEC)=33.577 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=4.792 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16064.217 E(kin)=2675.742 temperature=152.017 | | Etotal =-18739.959 grad(E)=19.756 E(BOND)=1331.508 E(ANGL)=822.147 | | E(DIHE)=2853.878 E(IMPR)=182.611 E(VDW )=1453.565 E(ELEC)=-25481.749 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=91.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.120 E(kin)=38.957 temperature=2.213 | | Etotal =135.073 grad(E)=0.345 E(BOND)=35.326 E(ANGL)=23.687 | | E(DIHE)=8.452 E(IMPR)=6.653 E(VDW )=53.034 E(ELEC)=136.510 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16246.117 E(kin)=2637.924 temperature=149.869 | | Etotal =-18884.041 grad(E)=19.358 E(BOND)=1335.213 E(ANGL)=804.683 | | E(DIHE)=2853.871 E(IMPR)=182.030 E(VDW )=1513.591 E(ELEC)=-25675.283 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=95.630 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16228.532 E(kin)=2643.385 temperature=150.179 | | Etotal =-18871.917 grad(E)=19.432 E(BOND)=1317.080 E(ANGL)=801.260 | | E(DIHE)=2851.753 E(IMPR)=182.731 E(VDW )=1532.527 E(ELEC)=-25657.712 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=92.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.611 E(kin)=19.073 temperature=1.084 | | Etotal =19.802 grad(E)=0.129 E(BOND)=28.857 E(ANGL)=13.198 | | E(DIHE)=3.762 E(IMPR)=4.972 E(VDW )=11.016 E(ELEC)=21.727 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=5.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16118.988 E(kin)=2664.956 temperature=151.405 | | Etotal =-18783.945 grad(E)=19.648 E(BOND)=1326.699 E(ANGL)=815.185 | | E(DIHE)=2853.169 E(IMPR)=182.651 E(VDW )=1479.886 E(ELEC)=-25540.403 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=91.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.860 E(kin)=36.955 temperature=2.100 | | Etotal =127.135 grad(E)=0.329 E(BOND)=33.997 E(ANGL)=23.002 | | E(DIHE)=7.304 E(IMPR)=6.144 E(VDW )=57.455 E(ELEC)=139.504 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=5.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16185.862 E(kin)=2649.767 temperature=150.542 | | Etotal =-18835.630 grad(E)=19.421 E(BOND)=1356.829 E(ANGL)=811.651 | | E(DIHE)=2853.783 E(IMPR)=183.044 E(VDW )=1493.056 E(ELEC)=-25632.802 | | E(HARM)=0.000 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=89.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16220.397 E(kin)=2633.063 temperature=149.593 | | Etotal =-18853.460 grad(E)=19.401 E(BOND)=1312.437 E(ANGL)=809.394 | | E(DIHE)=2851.414 E(IMPR)=181.890 E(VDW )=1486.028 E(ELEC)=-25593.567 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=92.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.831 E(kin)=13.525 temperature=0.768 | | Etotal =23.441 grad(E)=0.113 E(BOND)=30.641 E(ANGL)=13.280 | | E(DIHE)=6.497 E(IMPR)=6.767 E(VDW )=23.778 E(ELEC)=43.969 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=2.578 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16144.341 E(kin)=2656.983 temperature=150.952 | | Etotal =-18801.324 grad(E)=19.586 E(BOND)=1323.134 E(ANGL)=813.737 | | E(DIHE)=2852.730 E(IMPR)=182.461 E(VDW )=1481.421 E(ELEC)=-25553.694 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=91.884 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.432 E(kin)=35.506 temperature=2.017 | | Etotal =114.743 grad(E)=0.310 E(BOND)=33.759 E(ANGL)=21.147 | | E(DIHE)=7.151 E(IMPR)=6.314 E(VDW )=51.227 E(ELEC)=124.937 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=4.635 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.01547 -0.01423 0.00259 ang. mom. [amu A/ps] : 168754.20172-221651.90869 5942.37088 kin. ener. [Kcal/mol] : 0.15827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16595.168 E(kin)=2206.359 temperature=125.350 | | Etotal =-18801.527 grad(E)=19.612 E(BOND)=1356.829 E(ANGL)=839.424 | | E(DIHE)=2853.783 E(IMPR)=189.375 E(VDW )=1493.056 E(ELEC)=-25632.802 | | E(HARM)=0.000 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=89.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17130.287 E(kin)=2229.949 temperature=126.691 | | Etotal =-19360.236 grad(E)=17.836 E(BOND)=1253.626 E(ANGL)=696.274 | | E(DIHE)=2845.563 E(IMPR)=167.728 E(VDW )=1528.990 E(ELEC)=-25954.779 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=95.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16926.702 E(kin)=2265.597 temperature=128.716 | | Etotal =-19192.299 grad(E)=18.292 E(BOND)=1230.546 E(ANGL)=737.130 | | E(DIHE)=2854.100 E(IMPR)=166.593 E(VDW )=1471.422 E(ELEC)=-25749.901 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=91.962 | | 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)=163.338 E(kin)=36.166 temperature=2.055 | | Etotal =137.875 grad(E)=0.419 E(BOND)=39.651 E(ANGL)=26.446 | | E(DIHE)=5.618 E(IMPR)=11.425 E(VDW )=21.723 E(ELEC)=92.288 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=3.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17209.650 E(kin)=2215.731 temperature=125.883 | | Etotal =-19425.381 grad(E)=17.673 E(BOND)=1262.997 E(ANGL)=694.614 | | E(DIHE)=2847.287 E(IMPR)=163.190 E(VDW )=1680.122 E(ELEC)=-26169.585 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=89.477 | | 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)=-17188.044 E(kin)=2209.283 temperature=125.516 | | Etotal =-19397.327 grad(E)=17.789 E(BOND)=1213.550 E(ANGL)=696.038 | | E(DIHE)=2851.766 E(IMPR)=162.105 E(VDW )=1651.400 E(ELEC)=-26071.089 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=92.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.585 E(kin)=17.394 temperature=0.988 | | Etotal =18.853 grad(E)=0.150 E(BOND)=40.054 E(ANGL)=12.671 | | E(DIHE)=3.826 E(IMPR)=5.162 E(VDW )=41.220 E(ELEC)=58.844 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=3.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17057.373 E(kin)=2237.440 temperature=127.116 | | Etotal =-19294.813 grad(E)=18.040 E(BOND)=1222.048 E(ANGL)=716.584 | | E(DIHE)=2852.933 E(IMPR)=164.349 E(VDW )=1561.411 E(ELEC)=-25910.495 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=92.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.947 E(kin)=39.976 temperature=2.271 | | Etotal =142.097 grad(E)=0.403 E(BOND)=40.749 E(ANGL)=29.191 | | E(DIHE)=4.946 E(IMPR)=9.145 E(VDW )=95.831 E(ELEC)=178.270 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=3.610 | | 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 804874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17233.651 E(kin)=2196.551 temperature=124.793 | | Etotal =-19430.202 grad(E)=17.624 E(BOND)=1247.216 E(ANGL)=689.237 | | E(DIHE)=2856.545 E(IMPR)=156.886 E(VDW )=1566.159 E(ELEC)=-26045.096 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=91.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17225.175 E(kin)=2202.809 temperature=125.149 | | Etotal =-19427.984 grad(E)=17.714 E(BOND)=1209.608 E(ANGL)=685.508 | | E(DIHE)=2853.671 E(IMPR)=157.413 E(VDW )=1658.432 E(ELEC)=-26091.022 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=91.006 | | 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)=6.268 E(kin)=12.009 temperature=0.682 | | Etotal =11.803 grad(E)=0.139 E(BOND)=41.748 E(ANGL)=12.549 | | E(DIHE)=6.386 E(IMPR)=5.639 E(VDW )=43.934 E(ELEC)=58.138 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=2.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17113.307 E(kin)=2225.896 temperature=126.460 | | Etotal =-19339.203 grad(E)=17.932 E(BOND)=1217.901 E(ANGL)=706.226 | | E(DIHE)=2853.179 E(IMPR)=162.037 E(VDW )=1593.752 E(ELEC)=-25970.671 | | E(HARM)=0.000 E(CDIH)=6.692 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 150 steps ----------------------- | E(kin)+E(total)=163.323 E(kin)=37.148 temperature=2.111 | | Etotal =132.093 grad(E)=0.372 E(BOND)=41.501 E(ANGL)=28.899 | | E(DIHE)=5.479 E(IMPR)=8.777 E(VDW )=94.114 E(ELEC)=171.918 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=3.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17190.081 E(kin)=2198.577 temperature=124.908 | | Etotal =-19388.658 grad(E)=17.830 E(BOND)=1255.010 E(ANGL)=697.074 | | E(DIHE)=2859.282 E(IMPR)=150.115 E(VDW )=1587.934 E(ELEC)=-26036.228 | | E(HARM)=0.000 E(CDIH)=6.215 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17202.872 E(kin)=2195.249 temperature=124.719 | | Etotal =-19398.120 grad(E)=17.752 E(BOND)=1208.729 E(ANGL)=702.085 | | E(DIHE)=2849.554 E(IMPR)=154.861 E(VDW )=1537.939 E(ELEC)=-25944.354 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=87.284 | | 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)=13.427 E(kin)=12.128 temperature=0.689 | | Etotal =14.251 grad(E)=0.123 E(BOND)=40.136 E(ANGL)=10.707 | | E(DIHE)=3.132 E(IMPR)=5.783 E(VDW )=26.268 E(ELEC)=48.345 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=2.817 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17135.698 E(kin)=2218.234 temperature=126.025 | | Etotal =-19353.932 grad(E)=17.887 E(BOND)=1215.608 E(ANGL)=705.190 | | E(DIHE)=2852.273 E(IMPR)=160.243 E(VDW )=1579.798 E(ELEC)=-25964.092 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=90.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.816 E(kin)=35.325 temperature=2.007 | | Etotal =117.422 grad(E)=0.337 E(BOND)=41.355 E(ANGL)=25.657 | | E(DIHE)=5.238 E(IMPR)=8.706 E(VDW )=86.022 E(ELEC)=151.264 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=3.808 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.01429 0.00111 -0.01579 ang. mom. [amu A/ps] : -64554.85161 -46171.96631 -50336.16577 kin. ener. [Kcal/mol] : 0.16048 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17608.335 E(kin)=1757.779 temperature=99.865 | | Etotal =-19366.113 grad(E)=17.950 E(BOND)=1255.010 E(ANGL)=719.619 | | E(DIHE)=2859.282 E(IMPR)=150.115 E(VDW )=1587.934 E(ELEC)=-26036.228 | | E(HARM)=0.000 E(CDIH)=6.215 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 | ------------------------------------------------------------------------------- NBONDS: found 807197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18124.904 E(kin)=1782.902 temperature=101.292 | | Etotal =-19907.806 grad(E)=15.895 E(BOND)=1172.321 E(ANGL)=592.569 | | E(DIHE)=2854.173 E(IMPR)=139.775 E(VDW )=1621.749 E(ELEC)=-26389.768 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=95.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17916.335 E(kin)=1823.150 temperature=103.579 | | Etotal =-19739.485 grad(E)=16.486 E(BOND)=1134.337 E(ANGL)=636.416 | | E(DIHE)=2851.064 E(IMPR)=143.897 E(VDW )=1558.340 E(ELEC)=-26160.012 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=90.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.054 E(kin)=28.964 temperature=1.646 | | Etotal =139.960 grad(E)=0.428 E(BOND)=50.847 E(ANGL)=25.671 | | E(DIHE)=3.361 E(IMPR)=5.947 E(VDW )=34.074 E(ELEC)=116.639 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=3.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18203.864 E(kin)=1753.661 temperature=99.631 | | Etotal =-19957.526 grad(E)=15.694 E(BOND)=1178.181 E(ANGL)=587.163 | | E(DIHE)=2847.631 E(IMPR)=143.536 E(VDW )=1784.840 E(ELEC)=-26588.422 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=84.919 | | 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)=-18167.563 E(kin)=1768.736 temperature=100.488 | | Etotal =-19936.298 grad(E)=15.923 E(BOND)=1113.165 E(ANGL)=598.800 | | E(DIHE)=2850.829 E(IMPR)=136.490 E(VDW )=1730.937 E(ELEC)=-26463.307 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=90.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.423 E(kin)=16.589 temperature=0.942 | | Etotal =27.160 grad(E)=0.237 E(BOND)=42.955 E(ANGL)=10.067 | | E(DIHE)=3.012 E(IMPR)=4.482 E(VDW )=56.157 E(ELEC)=88.219 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=2.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18041.949 E(kin)=1795.943 temperature=102.033 | | Etotal =-19837.891 grad(E)=16.204 E(BOND)=1123.751 E(ANGL)=617.608 | | E(DIHE)=2850.947 E(IMPR)=140.193 E(VDW )=1644.639 E(ELEC)=-26311.660 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=90.530 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.888 E(kin)=36.018 temperature=2.046 | | Etotal =140.880 grad(E)=0.446 E(BOND)=48.242 E(ANGL)=27.091 | | E(DIHE)=3.193 E(IMPR)=6.438 E(VDW )=98.004 E(ELEC)=183.550 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=3.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18190.807 E(kin)=1767.516 temperature=100.418 | | Etotal =-19958.323 grad(E)=15.769 E(BOND)=1175.795 E(ANGL)=606.863 | | E(DIHE)=2848.231 E(IMPR)=137.624 E(VDW )=1686.494 E(ELEC)=-26502.423 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=83.894 | | 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)=-18191.231 E(kin)=1759.122 temperature=99.941 | | Etotal =-19950.353 grad(E)=15.875 E(BOND)=1111.182 E(ANGL)=596.934 | | E(DIHE)=2846.082 E(IMPR)=137.050 E(VDW )=1750.463 E(ELEC)=-26489.822 | | E(HARM)=0.000 E(CDIH)=5.356 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.179 E(kin)=12.373 temperature=0.703 | | Etotal =13.633 grad(E)=0.171 E(BOND)=43.069 E(ANGL)=8.974 | | E(DIHE)=3.784 E(IMPR)=3.932 E(VDW )=28.138 E(ELEC)=45.054 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18091.710 E(kin)=1783.669 temperature=101.336 | | Etotal =-19875.379 grad(E)=16.095 E(BOND)=1119.561 E(ANGL)=610.717 | | E(DIHE)=2849.325 E(IMPR)=139.146 E(VDW )=1679.913 E(ELEC)=-26371.047 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=91.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.598 E(kin)=34.888 temperature=1.982 | | Etotal =126.901 grad(E)=0.408 E(BOND)=46.957 E(ANGL)=24.720 | | E(DIHE)=4.102 E(IMPR)=5.914 E(VDW )=95.685 E(ELEC)=173.755 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=3.824 | | 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 810976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18168.271 E(kin)=1756.667 temperature=99.802 | | Etotal =-19924.939 grad(E)=16.184 E(BOND)=1177.621 E(ANGL)=608.178 | | E(DIHE)=2856.272 E(IMPR)=137.392 E(VDW )=1666.719 E(ELEC)=-26466.793 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=90.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18181.285 E(kin)=1757.846 temperature=99.869 | | Etotal =-19939.131 grad(E)=15.902 E(BOND)=1109.956 E(ANGL)=603.433 | | E(DIHE)=2850.683 E(IMPR)=136.508 E(VDW )=1676.327 E(ELEC)=-26410.539 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=88.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.206 E(kin)=9.564 temperature=0.543 | | Etotal =13.235 grad(E)=0.150 E(BOND)=45.624 E(ANGL)=12.367 | | E(DIHE)=3.775 E(IMPR)=3.606 E(VDW )=13.430 E(ELEC)=43.248 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=6.195 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18114.103 E(kin)=1777.213 temperature=100.969 | | Etotal =-19891.317 grad(E)=16.046 E(BOND)=1117.160 E(ANGL)=608.896 | | E(DIHE)=2849.664 E(IMPR)=138.486 E(VDW )=1679.017 E(ELEC)=-26380.920 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=90.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.298 E(kin)=32.569 temperature=1.850 | | Etotal =113.507 grad(E)=0.371 E(BOND)=46.813 E(ANGL)=22.506 | | E(DIHE)=4.066 E(IMPR)=5.549 E(VDW )=83.152 E(ELEC)=152.981 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=4.635 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : -0.00481 0.00821 0.00837 ang. mom. [amu A/ps] : 16749.52201 49976.28319 -56197.40268 kin. ener. [Kcal/mol] : 0.05670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18591.512 E(kin)=1333.427 temperature=75.756 | | Etotal =-19924.939 grad(E)=16.184 E(BOND)=1177.621 E(ANGL)=608.178 | | E(DIHE)=2856.272 E(IMPR)=137.392 E(VDW )=1666.719 E(ELEC)=-26466.793 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=90.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19087.951 E(kin)=1333.810 temperature=75.778 | | Etotal =-20421.761 grad(E)=13.885 E(BOND)=1068.269 E(ANGL)=518.915 | | E(DIHE)=2842.046 E(IMPR)=112.679 E(VDW )=1716.358 E(ELEC)=-26774.010 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=91.699 | | 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)=-18903.575 E(kin)=1379.973 temperature=78.401 | | Etotal =-20283.548 grad(E)=14.396 E(BOND)=1027.149 E(ANGL)=536.662 | | E(DIHE)=2850.196 E(IMPR)=121.358 E(VDW )=1662.611 E(ELEC)=-26575.108 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=88.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.786 E(kin)=31.840 temperature=1.809 | | Etotal =122.652 grad(E)=0.437 E(BOND)=46.864 E(ANGL)=23.619 | | E(DIHE)=5.299 E(IMPR)=4.555 E(VDW )=24.790 E(ELEC)=105.216 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=2.435 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 812857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19156.530 E(kin)=1325.849 temperature=75.326 | | Etotal =-20482.379 grad(E)=13.665 E(BOND)=1054.997 E(ANGL)=505.739 | | E(DIHE)=2836.719 E(IMPR)=124.525 E(VDW )=1847.490 E(ELEC)=-26938.248 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=82.368 | | 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)=-19134.427 E(kin)=1328.122 temperature=75.455 | | Etotal =-20462.548 grad(E)=13.819 E(BOND)=1004.340 E(ANGL)=511.204 | | E(DIHE)=2838.967 E(IMPR)=118.208 E(VDW )=1784.562 E(ELEC)=-26812.225 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=87.087 | | 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)=19.267 E(kin)=11.009 temperature=0.625 | | Etotal =17.027 grad(E)=0.150 E(BOND)=43.122 E(ANGL)=8.815 | | E(DIHE)=2.499 E(IMPR)=3.449 E(VDW )=39.158 E(ELEC)=64.896 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19019.001 E(kin)=1354.047 temperature=76.928 | | Etotal =-20373.048 grad(E)=14.107 E(BOND)=1015.744 E(ANGL)=523.933 | | E(DIHE)=2844.581 E(IMPR)=119.783 E(VDW )=1723.587 E(ELEC)=-26693.666 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=87.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.772 E(kin)=35.209 temperature=2.000 | | Etotal =125.208 grad(E)=0.436 E(BOND)=46.454 E(ANGL)=21.905 | | E(DIHE)=6.977 E(IMPR)=4.336 E(VDW )=69.224 E(ELEC)=147.300 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=2.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19166.367 E(kin)=1312.808 temperature=74.585 | | Etotal =-20479.175 grad(E)=13.605 E(BOND)=1058.046 E(ANGL)=507.947 | | E(DIHE)=2839.624 E(IMPR)=116.109 E(VDW )=1787.905 E(ELEC)=-26887.775 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=93.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19165.665 E(kin)=1320.877 temperature=75.043 | | Etotal =-20486.542 grad(E)=13.733 E(BOND)=1004.930 E(ANGL)=505.664 | | E(DIHE)=2840.809 E(IMPR)=116.546 E(VDW )=1820.635 E(ELEC)=-26869.802 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=90.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.255 E(kin)=11.750 temperature=0.668 | | Etotal =12.822 grad(E)=0.161 E(BOND)=39.298 E(ANGL)=8.679 | | E(DIHE)=3.851 E(IMPR)=2.690 E(VDW )=29.125 E(ELEC)=45.495 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=4.988 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19067.889 E(kin)=1342.991 temperature=76.300 | | Etotal =-20410.879 grad(E)=13.983 E(BOND)=1012.140 E(ANGL)=517.843 | | E(DIHE)=2843.324 E(IMPR)=118.704 E(VDW )=1755.936 E(ELEC)=-26752.378 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=88.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.542 E(kin)=33.421 temperature=1.899 | | Etotal =115.622 grad(E)=0.408 E(BOND)=44.491 E(ANGL)=20.473 | | E(DIHE)=6.369 E(IMPR)=4.156 E(VDW )=74.635 E(ELEC)=148.489 | | E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=3.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19127.768 E(kin)=1296.839 temperature=73.678 | | Etotal =-20424.607 grad(E)=14.157 E(BOND)=1069.063 E(ANGL)=528.008 | | E(DIHE)=2845.673 E(IMPR)=122.543 E(VDW )=1708.913 E(ELEC)=-26790.038 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=86.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19148.081 E(kin)=1315.550 temperature=74.741 | | Etotal =-20463.631 grad(E)=13.782 E(BOND)=1007.038 E(ANGL)=512.806 | | E(DIHE)=2843.241 E(IMPR)=116.368 E(VDW )=1733.111 E(ELEC)=-26769.976 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=88.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.843 E(kin)=8.261 temperature=0.469 | | Etotal =12.765 grad(E)=0.143 E(BOND)=41.808 E(ANGL)=9.306 | | E(DIHE)=1.864 E(IMPR)=3.940 E(VDW )=33.636 E(ELEC)=53.428 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19087.937 E(kin)=1336.131 temperature=75.910 | | Etotal =-20424.067 grad(E)=13.932 E(BOND)=1010.864 E(ANGL)=516.584 | | E(DIHE)=2843.303 E(IMPR)=118.120 E(VDW )=1750.230 E(ELEC)=-26756.778 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=88.569 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.798 E(kin)=31.559 temperature=1.793 | | Etotal =102.902 grad(E)=0.371 E(BOND)=43.891 E(ANGL)=18.460 | | E(DIHE)=5.594 E(IMPR)=4.226 E(VDW )=67.515 E(ELEC)=131.561 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=3.379 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00572 -0.00316 0.01058 ang. mom. [amu A/ps] : -38719.75294 -85166.11256 50617.47864 kin. ener. [Kcal/mol] : 0.05458 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19552.428 E(kin)=872.179 temperature=49.551 | | Etotal =-20424.607 grad(E)=14.157 E(BOND)=1069.063 E(ANGL)=528.008 | | E(DIHE)=2845.673 E(IMPR)=122.543 E(VDW )=1708.913 E(ELEC)=-26790.038 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=86.318 | | 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 816794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20049.827 E(kin)=899.245 temperature=51.089 | | Etotal =-20949.072 grad(E)=11.344 E(BOND)=936.209 E(ANGL)=415.060 | | E(DIHE)=2830.024 E(IMPR)=93.360 E(VDW )=1788.307 E(ELEC)=-27108.296 | | E(HARM)=0.000 E(CDIH)=3.905 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19870.224 E(kin)=940.734 temperature=53.446 | | Etotal =-20810.958 grad(E)=11.884 E(BOND)=916.847 E(ANGL)=437.295 | | E(DIHE)=2837.658 E(IMPR)=101.022 E(VDW )=1709.298 E(ELEC)=-26905.982 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=87.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.299 E(kin)=35.188 temperature=1.999 | | Etotal =122.260 grad(E)=0.567 E(BOND)=41.008 E(ANGL)=22.256 | | E(DIHE)=6.386 E(IMPR)=5.124 E(VDW )=40.288 E(ELEC)=119.482 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=1.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 817592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20102.889 E(kin)=888.279 temperature=50.466 | | Etotal =-20991.169 grad(E)=11.123 E(BOND)=934.447 E(ANGL)=396.029 | | E(DIHE)=2835.732 E(IMPR)=96.913 E(VDW )=1906.662 E(ELEC)=-27249.748 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=83.924 | | 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)=-20084.916 E(kin)=886.153 temperature=50.345 | | Etotal =-20971.069 grad(E)=11.232 E(BOND)=900.196 E(ANGL)=413.270 | | E(DIHE)=2834.870 E(IMPR)=96.878 E(VDW )=1863.666 E(ELEC)=-27172.982 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=88.683 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.068 E(kin)=12.513 temperature=0.711 | | Etotal =14.785 grad(E)=0.228 E(BOND)=39.046 E(ANGL)=11.028 | | E(DIHE)=2.630 E(IMPR)=2.549 E(VDW )=37.569 E(ELEC)=58.758 | | E(HARM)=0.000 E(CDIH)=0.534 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19977.570 E(kin)=913.444 temperature=51.896 | | Etotal =-20891.014 grad(E)=11.558 E(BOND)=908.522 E(ANGL)=425.283 | | E(DIHE)=2836.264 E(IMPR)=98.950 E(VDW )=1786.482 E(ELEC)=-27039.482 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=88.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.298 E(kin)=37.975 temperature=2.158 | | Etotal =118.287 grad(E)=0.541 E(BOND)=40.895 E(ANGL)=21.279 | | E(DIHE)=5.078 E(IMPR)=4.546 E(VDW )=86.456 E(ELEC)=163.360 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=2.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20100.392 E(kin)=888.603 temperature=50.484 | | Etotal =-20988.994 grad(E)=10.968 E(BOND)=921.728 E(ANGL)=412.958 | | E(DIHE)=2832.893 E(IMPR)=96.323 E(VDW )=1822.593 E(ELEC)=-27168.827 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=90.206 | | 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)=-20110.516 E(kin)=879.650 temperature=49.976 | | Etotal =-20990.166 grad(E)=11.154 E(BOND)=895.294 E(ANGL)=410.237 | | E(DIHE)=2833.518 E(IMPR)=97.502 E(VDW )=1863.650 E(ELEC)=-27182.662 | | E(HARM)=0.000 E(CDIH)=4.893 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)=6.039 E(kin)=9.417 temperature=0.535 | | Etotal =11.063 grad(E)=0.146 E(BOND)=36.511 E(ANGL)=10.125 | | E(DIHE)=2.035 E(IMPR)=3.005 E(VDW )=21.872 E(ELEC)=38.560 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20021.886 E(kin)=902.179 temperature=51.256 | | Etotal =-20924.064 grad(E)=11.423 E(BOND)=904.112 E(ANGL)=420.267 | | E(DIHE)=2835.349 E(IMPR)=98.467 E(VDW )=1812.205 E(ELEC)=-27087.209 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=87.978 | | 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)=138.566 E(kin)=35.281 temperature=2.004 | | Etotal =107.487 grad(E)=0.489 E(BOND)=39.977 E(ANGL)=19.655 | | E(DIHE)=4.500 E(IMPR)=4.154 E(VDW )=80.411 E(ELEC)=151.137 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20055.008 E(kin)=865.119 temperature=49.150 | | Etotal =-20920.126 grad(E)=11.601 E(BOND)=948.653 E(ANGL)=425.566 | | E(DIHE)=2841.857 E(IMPR)=99.962 E(VDW )=1803.104 E(ELEC)=-27126.942 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=84.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20085.529 E(kin)=874.401 temperature=49.678 | | Etotal =-20959.930 grad(E)=11.243 E(BOND)=896.335 E(ANGL)=416.370 | | E(DIHE)=2837.922 E(IMPR)=96.784 E(VDW )=1787.839 E(ELEC)=-27086.560 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=87.269 | | 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)=13.666 E(kin)=7.292 temperature=0.414 | | Etotal =17.948 grad(E)=0.124 E(BOND)=33.777 E(ANGL)=8.631 | | E(DIHE)=4.109 E(IMPR)=2.666 E(VDW )=11.635 E(ELEC)=36.494 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=2.364 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20037.796 E(kin)=895.234 temperature=50.861 | | Etotal =-20933.031 grad(E)=11.378 E(BOND)=902.168 E(ANGL)=419.293 | | E(DIHE)=2835.992 E(IMPR)=98.046 E(VDW )=1806.113 E(ELEC)=-27087.046 | | E(HARM)=0.000 E(CDIH)=4.603 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 200 steps ----------------------- | E(kin)+E(total)=123.315 E(kin)=33.039 temperature=1.877 | | Etotal =94.799 grad(E)=0.435 E(BOND)=38.668 E(ANGL)=17.641 | | E(DIHE)=4.544 E(IMPR)=3.905 E(VDW )=70.672 E(ELEC)=132.154 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> angle (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 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> !VAL: stereo CB PARRDR> improper (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 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 PARRDR> !THR: stereo CB PARRDR> improper (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 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 PARRDR> !LEU: stereo CG PARRDR> improper (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 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 PARRDR> !ILE: chirality CB PARRDR> improper (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 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.01192 -0.00993 -0.01400 ang. mom. [amu A/ps] : 17966.45187 -30894.88469 -54268.06488 kin. ener. [Kcal/mol] : 0.15413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20476.450 E(kin)=443.676 temperature=25.207 | | Etotal =-20920.126 grad(E)=11.601 E(BOND)=948.653 E(ANGL)=425.566 | | E(DIHE)=2841.857 E(IMPR)=99.962 E(VDW )=1803.104 E(ELEC)=-27126.942 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=84.311 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20975.004 E(kin)=458.864 temperature=26.070 | | Etotal =-21433.868 grad(E)=7.861 E(BOND)=822.435 E(ANGL)=319.140 | | E(DIHE)=2827.677 E(IMPR)=73.788 E(VDW )=1844.908 E(ELEC)=-27409.093 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=84.681 | | 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)=-20793.865 E(kin)=500.590 temperature=28.440 | | Etotal =-21294.455 grad(E)=8.734 E(BOND)=811.375 E(ANGL)=341.435 | | E(DIHE)=2835.277 E(IMPR)=79.653 E(VDW )=1790.748 E(ELEC)=-27243.913 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=87.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.813 E(kin)=34.080 temperature=1.936 | | Etotal =124.566 grad(E)=0.758 E(BOND)=32.886 E(ANGL)=22.713 | | E(DIHE)=4.941 E(IMPR)=4.527 E(VDW )=21.862 E(ELEC)=93.075 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=1.620 | | 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 819850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21034.666 E(kin)=440.037 temperature=25.000 | | Etotal =-21474.703 grad(E)=7.700 E(BOND)=821.394 E(ANGL)=298.088 | | E(DIHE)=2829.712 E(IMPR)=72.733 E(VDW )=1952.632 E(ELEC)=-27537.481 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=84.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21015.286 E(kin)=446.891 temperature=25.389 | | Etotal =-21462.177 grad(E)=7.827 E(BOND)=792.588 E(ANGL)=315.935 | | E(DIHE)=2827.540 E(IMPR)=75.864 E(VDW )=1906.654 E(ELEC)=-27470.500 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=86.099 | | 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)=16.937 E(kin)=9.494 temperature=0.539 | | Etotal =15.529 grad(E)=0.267 E(BOND)=26.041 E(ANGL)=9.513 | | E(DIHE)=1.039 E(IMPR)=1.979 E(VDW )=30.727 E(ELEC)=44.671 | | E(HARM)=0.000 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=1.422 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20904.576 E(kin)=473.740 temperature=26.915 | | Etotal =-21378.316 grad(E)=8.280 E(BOND)=801.981 E(ANGL)=328.685 | | E(DIHE)=2831.409 E(IMPR)=77.759 E(VDW )=1848.701 E(ELEC)=-27357.206 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=86.722 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.673 E(kin)=36.697 temperature=2.085 | | Etotal =122.113 grad(E)=0.727 E(BOND)=31.114 E(ANGL)=21.581 | | E(DIHE)=5.264 E(IMPR)=3.974 E(VDW )=63.793 E(ELEC)=134.776 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=1.647 | | 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 820521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21021.144 E(kin)=442.489 temperature=25.139 | | Etotal =-21463.634 grad(E)=7.720 E(BOND)=815.698 E(ANGL)=307.620 | | E(DIHE)=2828.144 E(IMPR)=74.767 E(VDW )=1892.308 E(ELEC)=-27471.951 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=86.310 | | 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)=-21031.469 E(kin)=438.428 temperature=24.908 | | Etotal =-21469.897 grad(E)=7.756 E(BOND)=791.943 E(ANGL)=313.322 | | E(DIHE)=2829.459 E(IMPR)=74.891 E(VDW )=1934.986 E(ELEC)=-27503.829 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=85.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.766 E(kin)=6.115 temperature=0.347 | | Etotal =7.780 grad(E)=0.140 E(BOND)=23.743 E(ANGL)=6.161 | | E(DIHE)=1.223 E(IMPR)=2.138 E(VDW )=24.093 E(ELEC)=35.105 | | E(HARM)=0.000 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=0.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20946.873 E(kin)=461.970 temperature=26.246 | | Etotal =-21408.843 grad(E)=8.106 E(BOND)=798.635 E(ANGL)=323.564 | | E(DIHE)=2830.759 E(IMPR)=76.803 E(VDW )=1877.463 E(ELEC)=-27406.081 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=86.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.757 E(kin)=34.458 temperature=1.958 | | Etotal =108.743 grad(E)=0.648 E(BOND)=29.252 E(ANGL)=19.380 | | E(DIHE)=4.451 E(IMPR)=3.725 E(VDW )=67.535 E(ELEC)=131.522 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=1.470 | | 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 821167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20989.744 E(kin)=422.558 temperature=24.007 | | Etotal =-21412.301 grad(E)=8.212 E(BOND)=831.041 E(ANGL)=329.586 | | E(DIHE)=2832.762 E(IMPR)=78.518 E(VDW )=1841.811 E(ELEC)=-27411.085 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=81.570 | | 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)=-21010.645 E(kin)=435.985 temperature=24.770 | | Etotal =-21446.630 grad(E)=7.847 E(BOND)=790.559 E(ANGL)=317.133 | | E(DIHE)=2830.266 E(IMPR)=74.392 E(VDW )=1841.979 E(ELEC)=-27389.927 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=85.214 | | 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)=8.171 E(kin)=5.664 temperature=0.322 | | Etotal =11.956 grad(E)=0.123 E(BOND)=23.132 E(ANGL)=7.407 | | E(DIHE)=2.106 E(IMPR)=1.790 E(VDW )=22.053 E(ELEC)=34.719 | | E(HARM)=0.000 E(CDIH)=0.428 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20962.816 E(kin)=455.473 temperature=25.877 | | Etotal =-21418.290 grad(E)=8.041 E(BOND)=796.616 E(ANGL)=321.956 | | E(DIHE)=2830.635 E(IMPR)=76.200 E(VDW )=1868.592 E(ELEC)=-27402.042 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=86.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.211 E(kin)=32.018 temperature=1.819 | | Etotal =95.772 grad(E)=0.576 E(BOND)=28.067 E(ANGL)=17.412 | | E(DIHE)=4.002 E(IMPR)=3.507 E(VDW )=61.469 E(ELEC)=115.429 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=1.788 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.23873 32.35308 21.95149 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21412.301 grad(E)=8.212 E(BOND)=831.041 E(ANGL)=329.586 | | E(DIHE)=2832.762 E(IMPR)=78.518 E(VDW )=1841.811 E(ELEC)=-27411.085 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=81.570 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21420.385 grad(E)=7.957 E(BOND)=826.958 E(ANGL)=326.105 | | E(DIHE)=2832.680 E(IMPR)=77.631 E(VDW )=1841.663 E(ELEC)=-27410.473 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=81.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21481.597 grad(E)=5.879 E(BOND)=794.260 E(ANGL)=299.774 | | E(DIHE)=2831.993 E(IMPR)=71.983 E(VDW )=1840.400 E(ELEC)=-27404.964 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=81.533 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21543.768 grad(E)=5.227 E(BOND)=744.969 E(ANGL)=273.300 | | E(DIHE)=2830.697 E(IMPR)=75.950 E(VDW )=1837.889 E(ELEC)=-27391.485 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=81.474 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21554.839 grad(E)=8.200 E(BOND)=713.928 E(ANGL)=269.817 | | E(DIHE)=2830.264 E(IMPR)=92.405 E(VDW )=1834.957 E(ELEC)=-27381.211 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=81.427 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21573.498 grad(E)=3.955 E(BOND)=724.294 E(ANGL)=269.858 | | E(DIHE)=2830.418 E(IMPR)=66.560 E(VDW )=1836.181 E(ELEC)=-27385.754 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=81.442 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21600.259 grad(E)=2.621 E(BOND)=708.363 E(ANGL)=263.271 | | E(DIHE)=2830.434 E(IMPR)=61.767 E(VDW )=1834.398 E(ELEC)=-27383.467 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=81.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-21613.316 grad(E)=3.084 E(BOND)=697.659 E(ANGL)=258.717 | | E(DIHE)=2830.608 E(IMPR)=62.768 E(VDW )=1832.239 E(ELEC)=-27380.409 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=81.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21617.354 grad(E)=5.598 E(BOND)=689.847 E(ANGL)=256.417 | | E(DIHE)=2830.253 E(IMPR)=72.817 E(VDW )=1828.224 E(ELEC)=-27379.927 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=81.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21626.519 grad(E)=2.715 E(BOND)=691.888 E(ANGL)=256.404 | | E(DIHE)=2830.344 E(IMPR)=59.966 E(VDW )=1829.988 E(ELEC)=-27380.144 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=81.522 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.530 grad(E)=2.162 E(BOND)=685.775 E(ANGL)=254.193 | | E(DIHE)=2830.222 E(IMPR)=58.834 E(VDW )=1827.179 E(ELEC)=-27380.749 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=81.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21640.559 grad(E)=2.789 E(BOND)=684.245 E(ANGL)=253.816 | | E(DIHE)=2830.208 E(IMPR)=60.936 E(VDW )=1826.175 E(ELEC)=-27380.973 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=81.713 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21660.146 grad(E)=1.775 E(BOND)=678.030 E(ANGL)=250.460 | | E(DIHE)=2830.461 E(IMPR)=56.689 E(VDW )=1821.280 E(ELEC)=-27382.379 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=82.032 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21663.770 grad(E)=2.301 E(BOND)=677.116 E(ANGL)=250.147 | | E(DIHE)=2830.720 E(IMPR)=57.658 E(VDW )=1818.326 E(ELEC)=-27383.281 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=82.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21679.802 grad(E)=2.605 E(BOND)=675.163 E(ANGL)=244.823 | | E(DIHE)=2830.627 E(IMPR)=59.246 E(VDW )=1812.753 E(ELEC)=-27388.582 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=82.735 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21679.806 grad(E)=2.644 E(BOND)=675.208 E(ANGL)=244.788 | | E(DIHE)=2830.627 E(IMPR)=59.374 E(VDW )=1812.677 E(ELEC)=-27388.660 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=82.743 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21693.848 grad(E)=3.096 E(BOND)=679.844 E(ANGL)=241.396 | | E(DIHE)=2830.451 E(IMPR)=60.762 E(VDW )=1807.500 E(ELEC)=-27400.449 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=83.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21694.068 grad(E)=2.739 E(BOND)=678.978 E(ANGL)=241.559 | | E(DIHE)=2830.464 E(IMPR)=59.471 E(VDW )=1808.022 E(ELEC)=-27399.151 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=83.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.738 grad(E)=2.157 E(BOND)=683.992 E(ANGL)=240.097 | | E(DIHE)=2830.417 E(IMPR)=57.813 E(VDW )=1803.890 E(ELEC)=-27414.576 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=83.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21712.812 grad(E)=2.700 E(BOND)=686.820 E(ANGL)=240.588 | | E(DIHE)=2830.427 E(IMPR)=59.313 E(VDW )=1802.779 E(ELEC)=-27419.421 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=83.488 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21717.632 grad(E)=4.859 E(BOND)=697.379 E(ANGL)=241.018 | | E(DIHE)=2829.892 E(IMPR)=68.702 E(VDW )=1798.984 E(ELEC)=-27440.397 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=83.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21723.307 grad(E)=2.559 E(BOND)=691.546 E(ANGL)=240.199 | | E(DIHE)=2830.099 E(IMPR)=59.241 E(VDW )=1800.389 E(ELEC)=-27431.508 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=83.592 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21735.284 grad(E)=1.467 E(BOND)=695.117 E(ANGL)=238.339 | | E(DIHE)=2829.645 E(IMPR)=57.772 E(VDW )=1798.545 E(ELEC)=-27441.401 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=83.558 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21736.226 grad(E)=1.773 E(BOND)=697.640 E(ANGL)=238.185 | | E(DIHE)=2829.493 E(IMPR)=58.815 E(VDW )=1797.990 E(ELEC)=-27445.059 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=83.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21743.560 grad(E)=1.570 E(BOND)=697.203 E(ANGL)=236.904 | | E(DIHE)=2829.568 E(IMPR)=57.874 E(VDW )=1797.236 E(ELEC)=-27448.800 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=83.332 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21743.816 grad(E)=1.881 E(BOND)=697.470 E(ANGL)=236.818 | | E(DIHE)=2829.594 E(IMPR)=58.440 E(VDW )=1797.100 E(ELEC)=-27449.640 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=83.285 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21749.846 grad(E)=2.461 E(BOND)=695.647 E(ANGL)=236.409 | | E(DIHE)=2829.384 E(IMPR)=59.438 E(VDW )=1796.651 E(ELEC)=-27453.359 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=82.871 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21750.111 grad(E)=2.017 E(BOND)=695.730 E(ANGL)=236.353 | | E(DIHE)=2829.415 E(IMPR)=58.368 E(VDW )=1796.699 E(ELEC)=-27452.727 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=82.939 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21759.078 grad(E)=1.331 E(BOND)=692.962 E(ANGL)=236.577 | | E(DIHE)=2829.203 E(IMPR)=56.501 E(VDW )=1796.454 E(ELEC)=-27456.522 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=82.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.048 grad(E)=1.769 E(BOND)=692.226 E(ANGL)=237.672 | | E(DIHE)=2829.082 E(IMPR)=57.269 E(VDW )=1796.464 E(ELEC)=-27459.314 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=82.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21770.475 grad(E)=1.306 E(BOND)=688.597 E(ANGL)=238.595 | | E(DIHE)=2828.647 E(IMPR)=56.488 E(VDW )=1796.749 E(ELEC)=-27464.985 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=82.042 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21770.611 grad(E)=1.464 E(BOND)=688.526 E(ANGL)=238.929 | | E(DIHE)=2828.598 E(IMPR)=56.828 E(VDW )=1796.832 E(ELEC)=-27465.753 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=82.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21774.115 grad(E)=2.595 E(BOND)=685.966 E(ANGL)=237.598 | | E(DIHE)=2828.841 E(IMPR)=59.132 E(VDW )=1797.583 E(ELEC)=-27468.460 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=82.065 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21775.069 grad(E)=1.715 E(BOND)=686.286 E(ANGL)=237.773 | | E(DIHE)=2828.755 E(IMPR)=57.140 E(VDW )=1797.307 E(ELEC)=-27467.606 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=82.045 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.577 grad(E)=1.442 E(BOND)=683.976 E(ANGL)=236.435 | | E(DIHE)=2828.894 E(IMPR)=56.780 E(VDW )=1798.019 E(ELEC)=-27468.925 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=82.159 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21779.578 grad(E)=1.458 E(BOND)=683.959 E(ANGL)=236.427 | | E(DIHE)=2828.896 E(IMPR)=56.809 E(VDW )=1798.028 E(ELEC)=-27468.940 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=82.161 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.733 grad(E)=1.102 E(BOND)=682.474 E(ANGL)=235.700 | | E(DIHE)=2828.738 E(IMPR)=56.248 E(VDW )=1798.797 E(ELEC)=-27472.087 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=82.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.509 grad(E)=1.675 E(BOND)=681.807 E(ANGL)=235.642 | | E(DIHE)=2828.557 E(IMPR)=57.340 E(VDW )=1800.095 E(ELEC)=-27476.615 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=82.466 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21790.078 grad(E)=2.968 E(BOND)=684.584 E(ANGL)=237.301 | | E(DIHE)=2828.480 E(IMPR)=60.756 E(VDW )=1802.998 E(ELEC)=-27490.436 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=82.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21792.241 grad(E)=1.640 E(BOND)=682.996 E(ANGL)=236.262 | | E(DIHE)=2828.495 E(IMPR)=57.144 E(VDW )=1801.747 E(ELEC)=-27484.875 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=82.681 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.694 grad(E)=1.268 E(BOND)=684.911 E(ANGL)=236.704 | | E(DIHE)=2828.432 E(IMPR)=56.554 E(VDW )=1803.659 E(ELEC)=-27494.190 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=82.881 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21797.913 grad(E)=1.526 E(BOND)=685.651 E(ANGL)=236.993 | | E(DIHE)=2828.425 E(IMPR)=57.013 E(VDW )=1804.163 E(ELEC)=-27496.463 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=82.933 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21803.467 grad(E)=1.306 E(BOND)=687.772 E(ANGL)=236.386 | | E(DIHE)=2828.123 E(IMPR)=56.620 E(VDW )=1806.583 E(ELEC)=-27505.342 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=83.088 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21803.566 grad(E)=1.487 E(BOND)=688.273 E(ANGL)=236.412 | | E(DIHE)=2828.083 E(IMPR)=56.974 E(VDW )=1806.979 E(ELEC)=-27506.696 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=83.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21807.632 grad(E)=1.896 E(BOND)=690.957 E(ANGL)=234.724 | | E(DIHE)=2827.834 E(IMPR)=57.697 E(VDW )=1810.089 E(ELEC)=-27515.368 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=83.209 | | 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= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21807.877 grad(E)=1.505 E(BOND)=690.194 E(ANGL)=234.925 | | E(DIHE)=2827.877 E(IMPR)=56.943 E(VDW )=1809.461 E(ELEC)=-27513.702 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=83.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21812.444 grad(E)=1.188 E(BOND)=691.934 E(ANGL)=233.267 | | E(DIHE)=2827.659 E(IMPR)=56.053 E(VDW )=1812.159 E(ELEC)=-27520.012 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=83.248 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21812.460 grad(E)=1.259 E(BOND)=692.117 E(ANGL)=233.205 | | E(DIHE)=2827.648 E(IMPR)=56.140 E(VDW )=1812.337 E(ELEC)=-27520.408 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=83.253 | | 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 =-21815.567 grad(E)=1.491 E(BOND)=693.398 E(ANGL)=233.140 | | E(DIHE)=2827.475 E(IMPR)=56.422 E(VDW )=1814.490 E(ELEC)=-27527.053 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=83.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21815.569 grad(E)=1.459 E(BOND)=693.357 E(ANGL)=233.133 | | E(DIHE)=2827.478 E(IMPR)=56.372 E(VDW )=1814.442 E(ELEC)=-27526.910 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=83.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21819.058 grad(E)=1.052 E(BOND)=694.328 E(ANGL)=233.862 | | E(DIHE)=2827.297 E(IMPR)=55.558 E(VDW )=1816.708 E(ELEC)=-27533.439 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=83.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21819.111 grad(E)=1.181 E(BOND)=694.569 E(ANGL)=234.034 | | E(DIHE)=2827.275 E(IMPR)=55.683 E(VDW )=1817.036 E(ELEC)=-27534.347 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=83.438 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21822.448 grad(E)=0.955 E(BOND)=692.993 E(ANGL)=233.624 | | E(DIHE)=2827.104 E(IMPR)=55.398 E(VDW )=1818.797 E(ELEC)=-27537.005 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=83.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21823.219 grad(E)=1.426 E(BOND)=692.254 E(ANGL)=233.644 | | E(DIHE)=2826.987 E(IMPR)=56.064 E(VDW )=1820.200 E(ELEC)=-27539.029 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=83.569 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21826.146 grad(E)=1.484 E(BOND)=690.202 E(ANGL)=233.094 | | E(DIHE)=2826.841 E(IMPR)=56.365 E(VDW )=1823.586 E(ELEC)=-27542.925 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=83.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21826.410 grad(E)=1.110 E(BOND)=690.461 E(ANGL)=233.089 | | E(DIHE)=2826.869 E(IMPR)=55.744 E(VDW )=1822.807 E(ELEC)=-27542.058 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=83.667 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21829.175 grad(E)=0.734 E(BOND)=688.503 E(ANGL)=232.186 | | E(DIHE)=2826.708 E(IMPR)=55.529 E(VDW )=1824.424 E(ELEC)=-27543.236 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=83.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21829.743 grad(E)=0.980 E(BOND)=687.556 E(ANGL)=231.821 | | E(DIHE)=2826.614 E(IMPR)=55.975 E(VDW )=1825.598 E(ELEC)=-27544.060 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=83.761 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21832.344 grad(E)=1.125 E(BOND)=686.547 E(ANGL)=232.188 | | E(DIHE)=2826.178 E(IMPR)=55.981 E(VDW )=1828.019 E(ELEC)=-27548.106 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=83.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21832.344 grad(E)=1.136 E(BOND)=686.544 E(ANGL)=232.196 | | E(DIHE)=2826.174 E(IMPR)=55.994 E(VDW )=1828.043 E(ELEC)=-27548.145 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=83.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21833.696 grad(E)=1.636 E(BOND)=686.481 E(ANGL)=232.935 | | E(DIHE)=2825.919 E(IMPR)=56.792 E(VDW )=1830.595 E(ELEC)=-27553.312 | | E(HARM)=0.000 E(CDIH)=3.013 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21834.102 grad(E)=1.042 E(BOND)=686.381 E(ANGL)=232.613 | | E(DIHE)=2825.998 E(IMPR)=55.915 E(VDW )=1829.752 E(ELEC)=-27551.637 | | E(HARM)=0.000 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=83.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21836.383 grad(E)=0.722 E(BOND)=686.418 E(ANGL)=232.651 | | E(DIHE)=2826.008 E(IMPR)=55.533 E(VDW )=1831.195 E(ELEC)=-27555.039 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=83.862 | | 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= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-21837.377 grad(E)=0.972 E(BOND)=687.069 E(ANGL)=233.101 | | E(DIHE)=2826.046 E(IMPR)=55.744 E(VDW )=1833.027 E(ELEC)=-27559.202 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=83.862 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21840.073 grad(E)=1.203 E(BOND)=687.857 E(ANGL)=232.358 | | E(DIHE)=2825.746 E(IMPR)=55.878 E(VDW )=1835.825 E(ELEC)=-27564.636 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=83.849 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21840.081 grad(E)=1.137 E(BOND)=687.775 E(ANGL)=232.370 | | E(DIHE)=2825.760 E(IMPR)=55.796 E(VDW )=1835.671 E(ELEC)=-27564.347 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=83.849 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21841.478 grad(E)=1.504 E(BOND)=689.703 E(ANGL)=231.767 | | E(DIHE)=2825.393 E(IMPR)=56.340 E(VDW )=1838.342 E(ELEC)=-27569.964 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=83.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21841.904 grad(E)=0.944 E(BOND)=688.914 E(ANGL)=231.865 | | E(DIHE)=2825.508 E(IMPR)=55.571 E(VDW )=1837.452 E(ELEC)=-27568.135 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=83.850 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21843.774 grad(E)=0.654 E(BOND)=689.946 E(ANGL)=231.624 | | E(DIHE)=2825.440 E(IMPR)=55.233 E(VDW )=1838.652 E(ELEC)=-27571.514 | | E(HARM)=0.000 E(CDIH)=2.991 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.357 grad(E)=0.904 E(BOND)=691.292 E(ANGL)=231.606 | | E(DIHE)=2825.394 E(IMPR)=55.449 E(VDW )=1839.833 E(ELEC)=-27574.725 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=83.861 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21846.550 grad(E)=1.082 E(BOND)=693.552 E(ANGL)=231.727 | | E(DIHE)=2825.480 E(IMPR)=55.497 E(VDW )=1841.999 E(ELEC)=-27581.460 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=83.855 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21846.551 grad(E)=1.055 E(BOND)=693.483 E(ANGL)=231.715 | | E(DIHE)=2825.477 E(IMPR)=55.467 E(VDW )=1841.944 E(ELEC)=-27581.295 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=83.855 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.823 grad(E)=1.440 E(BOND)=694.672 E(ANGL)=231.610 | | E(DIHE)=2825.461 E(IMPR)=56.084 E(VDW )=1844.146 E(ELEC)=-27586.481 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=83.849 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21848.096 grad(E)=0.965 E(BOND)=694.220 E(ANGL)=231.575 | | E(DIHE)=2825.462 E(IMPR)=55.441 E(VDW )=1843.481 E(ELEC)=-27584.948 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=83.849 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.976 grad(E)=0.637 E(BOND)=693.621 E(ANGL)=231.111 | | E(DIHE)=2825.316 E(IMPR)=55.150 E(VDW )=1844.815 E(ELEC)=-27586.769 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=83.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21850.478 grad(E)=0.846 E(BOND)=693.460 E(ANGL)=230.935 | | E(DIHE)=2825.207 E(IMPR)=55.358 E(VDW )=1845.985 E(ELEC)=-27588.309 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=83.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21852.400 grad(E)=0.919 E(BOND)=691.754 E(ANGL)=230.803 | | E(DIHE)=2825.140 E(IMPR)=55.470 E(VDW )=1848.107 E(ELEC)=-27590.523 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=83.823 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21852.406 grad(E)=0.971 E(BOND)=691.680 E(ANGL)=230.814 | | E(DIHE)=2825.137 E(IMPR)=55.532 E(VDW )=1848.234 E(ELEC)=-27590.653 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=83.822 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.039 grad(E)=0.948 E(BOND)=690.005 E(ANGL)=230.978 | | E(DIHE)=2825.150 E(IMPR)=55.672 E(VDW )=1850.623 E(ELEC)=-27593.214 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=83.823 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21854.078 grad(E)=0.811 E(BOND)=690.164 E(ANGL)=230.920 | | E(DIHE)=2825.146 E(IMPR)=55.508 E(VDW )=1850.299 E(ELEC)=-27592.875 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=83.823 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21855.632 grad(E)=0.610 E(BOND)=689.815 E(ANGL)=231.121 | | E(DIHE)=2825.216 E(IMPR)=55.457 E(VDW )=1851.873 E(ELEC)=-27595.891 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=83.861 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21855.860 grad(E)=0.830 E(BOND)=689.812 E(ANGL)=231.358 | | E(DIHE)=2825.261 E(IMPR)=55.712 E(VDW )=1852.766 E(ELEC)=-27597.567 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=83.884 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21856.807 grad(E)=1.350 E(BOND)=689.263 E(ANGL)=231.428 | | E(DIHE)=2825.184 E(IMPR)=56.158 E(VDW )=1855.379 E(ELEC)=-27601.254 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=84.008 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21857.073 grad(E)=0.879 E(BOND)=689.342 E(ANGL)=231.338 | | E(DIHE)=2825.205 E(IMPR)=55.631 E(VDW )=1854.534 E(ELEC)=-27600.079 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=83.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.572 grad(E)=0.671 E(BOND)=688.781 E(ANGL)=231.031 | | E(DIHE)=2825.087 E(IMPR)=55.320 E(VDW )=1856.450 E(ELEC)=-27602.371 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=84.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21858.660 grad(E)=0.834 E(BOND)=688.699 E(ANGL)=230.997 | | E(DIHE)=2825.055 E(IMPR)=55.426 E(VDW )=1857.050 E(ELEC)=-27603.075 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=84.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21860.155 grad(E)=0.882 E(BOND)=688.608 E(ANGL)=230.383 | | E(DIHE)=2825.008 E(IMPR)=55.586 E(VDW )=1859.529 E(ELEC)=-27606.525 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=84.192 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21860.158 grad(E)=0.925 E(BOND)=688.618 E(ANGL)=230.363 | | E(DIHE)=2825.006 E(IMPR)=55.637 E(VDW )=1859.656 E(ELEC)=-27606.699 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=84.197 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21861.681 grad(E)=0.745 E(BOND)=689.251 E(ANGL)=229.723 | | E(DIHE)=2825.112 E(IMPR)=55.620 E(VDW )=1862.491 E(ELEC)=-27611.164 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=84.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21861.682 grad(E)=0.757 E(BOND)=689.268 E(ANGL)=229.715 | | E(DIHE)=2825.113 E(IMPR)=55.634 E(VDW )=1862.538 E(ELEC)=-27611.237 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=84.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21863.053 grad(E)=0.562 E(BOND)=690.408 E(ANGL)=229.580 | | E(DIHE)=2825.263 E(IMPR)=55.388 E(VDW )=1864.648 E(ELEC)=-27615.693 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=84.293 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21863.252 grad(E)=0.763 E(BOND)=691.199 E(ANGL)=229.613 | | E(DIHE)=2825.352 E(IMPR)=55.506 E(VDW )=1865.828 E(ELEC)=-27618.148 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=84.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21864.017 grad(E)=1.307 E(BOND)=693.154 E(ANGL)=229.819 | | E(DIHE)=2825.362 E(IMPR)=55.972 E(VDW )=1869.276 E(ELEC)=-27624.968 | | E(HARM)=0.000 E(CDIH)=3.105 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21864.290 grad(E)=0.825 E(BOND)=692.392 E(ANGL)=229.694 | | E(DIHE)=2825.356 E(IMPR)=55.457 E(VDW )=1868.097 E(ELEC)=-27622.660 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=84.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21865.582 grad(E)=0.577 E(BOND)=693.058 E(ANGL)=229.627 | | E(DIHE)=2825.199 E(IMPR)=55.185 E(VDW )=1870.409 E(ELEC)=-27626.292 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=84.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21865.665 grad(E)=0.716 E(BOND)=693.365 E(ANGL)=229.661 | | E(DIHE)=2825.151 E(IMPR)=55.269 E(VDW )=1871.167 E(ELEC)=-27627.466 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=84.164 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21867.020 grad(E)=0.656 E(BOND)=693.191 E(ANGL)=229.241 | | E(DIHE)=2825.011 E(IMPR)=55.125 E(VDW )=1873.490 E(ELEC)=-27630.051 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=84.019 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21867.169 grad(E)=0.899 E(BOND)=693.233 E(ANGL)=229.131 | | E(DIHE)=2824.952 E(IMPR)=55.299 E(VDW )=1874.569 E(ELEC)=-27631.233 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=83.954 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.166 grad(E)=1.072 E(BOND)=693.401 E(ANGL)=228.998 | | E(DIHE)=2824.820 E(IMPR)=55.420 E(VDW )=1878.076 E(ELEC)=-27635.583 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=83.754 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21868.294 grad(E)=0.771 E(BOND)=693.299 E(ANGL)=228.988 | | E(DIHE)=2824.852 E(IMPR)=55.130 E(VDW )=1877.184 E(ELEC)=-27634.490 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=83.803 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21869.518 grad(E)=0.504 E(BOND)=693.157 E(ANGL)=229.066 | | E(DIHE)=2824.787 E(IMPR)=54.887 E(VDW )=1879.110 E(ELEC)=-27637.252 | | E(HARM)=0.000 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=83.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21869.863 grad(E)=0.663 E(BOND)=693.258 E(ANGL)=229.289 | | E(DIHE)=2824.745 E(IMPR)=54.973 E(VDW )=1880.835 E(ELEC)=-27639.685 | | E(HARM)=0.000 E(CDIH)=3.081 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21871.220 grad(E)=0.534 E(BOND)=692.813 E(ANGL)=229.892 | | E(DIHE)=2824.717 E(IMPR)=54.866 E(VDW )=1883.287 E(ELEC)=-27643.314 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=83.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21871.263 grad(E)=0.632 E(BOND)=692.799 E(ANGL)=230.067 | | E(DIHE)=2824.717 E(IMPR)=54.944 E(VDW )=1883.815 E(ELEC)=-27644.083 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=83.520 | | 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= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-21872.404 grad(E)=0.847 E(BOND)=691.293 E(ANGL)=229.692 | | E(DIHE)=2824.543 E(IMPR)=55.305 E(VDW )=1886.478 E(ELEC)=-27645.954 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=83.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21872.417 grad(E)=0.763 E(BOND)=691.404 E(ANGL)=229.705 | | E(DIHE)=2824.559 E(IMPR)=55.210 E(VDW )=1886.219 E(ELEC)=-27645.775 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=83.431 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21873.125 grad(E)=0.965 E(BOND)=690.475 E(ANGL)=229.260 | | E(DIHE)=2824.509 E(IMPR)=55.645 E(VDW )=1888.649 E(ELEC)=-27647.877 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=83.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-21873.249 grad(E)=0.665 E(BOND)=690.682 E(ANGL)=229.346 | | E(DIHE)=2824.521 E(IMPR)=55.304 E(VDW )=1887.966 E(ELEC)=-27647.293 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=83.400 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.222 grad(E)=0.476 E(BOND)=690.327 E(ANGL)=229.156 | | E(DIHE)=2824.484 E(IMPR)=55.174 E(VDW )=1889.297 E(ELEC)=-27648.978 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=83.419 | | 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= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.594 grad(E)=0.682 E(BOND)=690.179 E(ANGL)=229.097 | | E(DIHE)=2824.447 E(IMPR)=55.294 E(VDW )=1890.794 E(ELEC)=-27650.840 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=83.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21875.134 grad(E)=1.307 E(BOND)=690.681 E(ANGL)=229.490 | | E(DIHE)=2824.205 E(IMPR)=55.958 E(VDW )=1893.691 E(ELEC)=-27655.647 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=83.517 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21875.436 grad(E)=0.777 E(BOND)=690.416 E(ANGL)=229.290 | | E(DIHE)=2824.294 E(IMPR)=55.353 E(VDW )=1892.597 E(ELEC)=-27653.850 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=83.488 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.545 grad(E)=0.507 E(BOND)=691.004 E(ANGL)=229.548 | | E(DIHE)=2824.149 E(IMPR)=55.197 E(VDW )=1894.374 E(ELEC)=-27657.255 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=83.532 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21876.671 grad(E)=0.648 E(BOND)=691.397 E(ANGL)=229.745 | | E(DIHE)=2824.084 E(IMPR)=55.300 E(VDW )=1895.217 E(ELEC)=-27658.848 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=83.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21877.676 grad(E)=0.626 E(BOND)=691.972 E(ANGL)=229.488 | | E(DIHE)=2824.106 E(IMPR)=55.256 E(VDW )=1896.968 E(ELEC)=-27661.972 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=83.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21877.706 grad(E)=0.742 E(BOND)=692.131 E(ANGL)=229.462 | | E(DIHE)=2824.112 E(IMPR)=55.347 E(VDW )=1897.331 E(ELEC)=-27662.610 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=83.598 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.675 grad(E)=0.674 E(BOND)=692.766 E(ANGL)=228.927 | | E(DIHE)=2824.190 E(IMPR)=55.150 E(VDW )=1899.430 E(ELEC)=-27665.828 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=83.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21878.679 grad(E)=0.632 E(BOND)=692.714 E(ANGL)=228.950 | | E(DIHE)=2824.185 E(IMPR)=55.127 E(VDW )=1899.304 E(ELEC)=-27665.638 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=83.647 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.613 grad(E)=0.505 E(BOND)=693.342 E(ANGL)=228.839 | | E(DIHE)=2824.171 E(IMPR)=54.994 E(VDW )=1900.807 E(ELEC)=-27668.500 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=83.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21879.730 grad(E)=0.687 E(BOND)=693.748 E(ANGL)=228.839 | | E(DIHE)=2824.166 E(IMPR)=55.109 E(VDW )=1901.568 E(ELEC)=-27669.929 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=83.732 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21880.591 grad(E)=0.874 E(BOND)=694.800 E(ANGL)=229.098 | | E(DIHE)=2824.176 E(IMPR)=55.234 E(VDW )=1903.897 E(ELEC)=-27674.614 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=83.842 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21880.620 grad(E)=0.733 E(BOND)=694.607 E(ANGL)=229.038 | | E(DIHE)=2824.173 E(IMPR)=55.115 E(VDW )=1903.539 E(ELEC)=-27673.901 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=83.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.576 grad(E)=0.613 E(BOND)=695.176 E(ANGL)=229.265 | | E(DIHE)=2824.269 E(IMPR)=54.980 E(VDW )=1905.558 E(ELEC)=-27677.673 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=83.918 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21881.581 grad(E)=0.660 E(BOND)=695.236 E(ANGL)=229.293 | | E(DIHE)=2824.277 E(IMPR)=55.012 E(VDW )=1905.721 E(ELEC)=-27677.973 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=83.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21882.522 grad(E)=0.571 E(BOND)=695.030 E(ANGL)=229.241 | | E(DIHE)=2824.327 E(IMPR)=54.851 E(VDW )=1907.491 E(ELEC)=-27680.384 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=83.981 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21882.566 grad(E)=0.702 E(BOND)=695.029 E(ANGL)=229.262 | | E(DIHE)=2824.342 E(IMPR)=54.915 E(VDW )=1907.971 E(ELEC)=-27681.028 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=83.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.400 grad(E)=0.683 E(BOND)=693.744 E(ANGL)=228.893 | | E(DIHE)=2824.287 E(IMPR)=54.902 E(VDW )=1910.202 E(ELEC)=-27682.430 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=84.029 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21883.420 grad(E)=0.584 E(BOND)=693.886 E(ANGL)=228.922 | | E(DIHE)=2824.293 E(IMPR)=54.826 E(VDW )=1909.904 E(ELEC)=-27682.246 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=84.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.280 grad(E)=0.401 E(BOND)=693.006 E(ANGL)=228.807 | | E(DIHE)=2824.254 E(IMPR)=54.734 E(VDW )=1911.275 E(ELEC)=-27683.315 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.017 | | 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.525 grad(E)=0.546 E(BOND)=692.414 E(ANGL)=228.827 | | E(DIHE)=2824.223 E(IMPR)=54.817 E(VDW )=1912.508 E(ELEC)=-27684.258 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=84.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-21885.495 grad(E)=0.662 E(BOND)=692.074 E(ANGL)=229.031 | | E(DIHE)=2824.266 E(IMPR)=54.874 E(VDW )=1914.823 E(ELEC)=-27687.434 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=83.979 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21885.495 grad(E)=0.659 E(BOND)=692.074 E(ANGL)=229.029 | | E(DIHE)=2824.265 E(IMPR)=54.872 E(VDW )=1914.813 E(ELEC)=-27687.421 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=83.980 | | 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 821883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21885.980 grad(E)=1.012 E(BOND)=692.380 E(ANGL)=229.279 | | E(DIHE)=2824.203 E(IMPR)=55.188 E(VDW )=1917.037 E(ELEC)=-27690.860 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=83.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21886.141 grad(E)=0.639 E(BOND)=692.226 E(ANGL)=229.162 | | E(DIHE)=2824.222 E(IMPR)=54.858 E(VDW )=1916.292 E(ELEC)=-27689.718 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=83.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21886.964 grad(E)=0.428 E(BOND)=692.349 E(ANGL)=229.033 | | E(DIHE)=2824.126 E(IMPR)=54.743 E(VDW )=1917.598 E(ELEC)=-27691.543 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=83.862 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21887.080 grad(E)=0.563 E(BOND)=692.515 E(ANGL)=229.024 | | E(DIHE)=2824.076 E(IMPR)=54.825 E(VDW )=1918.314 E(ELEC)=-27692.529 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=83.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21887.868 grad(E)=0.617 E(BOND)=692.583 E(ANGL)=228.582 | | E(DIHE)=2824.127 E(IMPR)=54.746 E(VDW )=1919.830 E(ELEC)=-27694.317 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=83.743 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21887.874 grad(E)=0.672 E(BOND)=692.607 E(ANGL)=228.551 | | E(DIHE)=2824.132 E(IMPR)=54.775 E(VDW )=1919.972 E(ELEC)=-27694.483 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=83.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21888.502 grad(E)=0.677 E(BOND)=693.100 E(ANGL)=228.253 | | E(DIHE)=2824.263 E(IMPR)=54.669 E(VDW )=1921.660 E(ELEC)=-27696.913 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=83.655 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21888.531 grad(E)=0.548 E(BOND)=692.989 E(ANGL)=228.288 | | E(DIHE)=2824.239 E(IMPR)=54.599 E(VDW )=1921.366 E(ELEC)=-27696.493 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=83.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.195 grad(E)=0.378 E(BOND)=693.555 E(ANGL)=228.284 | | E(DIHE)=2824.269 E(IMPR)=54.484 E(VDW )=1922.318 E(ELEC)=-27698.547 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=83.626 | | 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= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.447 grad(E)=0.516 E(BOND)=694.342 E(ANGL)=228.385 | | E(DIHE)=2824.306 E(IMPR)=54.539 E(VDW )=1923.378 E(ELEC)=-27700.804 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=83.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21890.211 grad(E)=0.658 E(BOND)=695.335 E(ANGL)=228.499 | | E(DIHE)=2824.161 E(IMPR)=54.642 E(VDW )=1925.141 E(ELEC)=-27704.372 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=83.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21890.214 grad(E)=0.621 E(BOND)=695.267 E(ANGL)=228.484 | | E(DIHE)=2824.169 E(IMPR)=54.614 E(VDW )=1925.041 E(ELEC)=-27704.173 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=83.501 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.759 grad(E)=0.750 E(BOND)=695.749 E(ANGL)=228.503 | | E(DIHE)=2824.041 E(IMPR)=54.726 E(VDW )=1926.639 E(ELEC)=-27706.775 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=83.446 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21890.809 grad(E)=0.565 E(BOND)=695.607 E(ANGL)=228.478 | | E(DIHE)=2824.069 E(IMPR)=54.588 E(VDW )=1926.278 E(ELEC)=-27706.192 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=83.458 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21891.459 grad(E)=0.440 E(BOND)=695.267 E(ANGL)=228.284 | | E(DIHE)=2824.021 E(IMPR)=54.567 E(VDW )=1927.198 E(ELEC)=-27707.107 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=83.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21891.532 grad(E)=0.589 E(BOND)=695.170 E(ANGL)=228.233 | | E(DIHE)=2824.000 E(IMPR)=54.671 E(VDW )=1927.633 E(ELEC)=-27707.532 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=83.442 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.118 grad(E)=0.672 E(BOND)=694.475 E(ANGL)=228.080 | | E(DIHE)=2823.905 E(IMPR)=54.834 E(VDW )=1928.827 E(ELEC)=-27708.494 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=83.439 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21892.139 grad(E)=0.557 E(BOND)=694.562 E(ANGL)=228.089 | | E(DIHE)=2823.920 E(IMPR)=54.736 E(VDW )=1928.635 E(ELEC)=-27708.342 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=83.439 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.856 grad(E)=0.384 E(BOND)=694.373 E(ANGL)=228.281 | | E(DIHE)=2823.843 E(IMPR)=54.667 E(VDW )=1929.467 E(ELEC)=-27709.749 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=83.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21892.935 grad(E)=0.499 E(BOND)=694.368 E(ANGL)=228.426 | | E(DIHE)=2823.809 E(IMPR)=54.727 E(VDW )=1929.858 E(ELEC)=-27710.398 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=83.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21893.606 grad(E)=0.536 E(BOND)=693.859 E(ANGL)=228.602 | | E(DIHE)=2823.715 E(IMPR)=54.820 E(VDW )=1930.897 E(ELEC)=-27711.819 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=83.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21893.608 grad(E)=0.565 E(BOND)=693.841 E(ANGL)=228.618 | | E(DIHE)=2823.710 E(IMPR)=54.843 E(VDW )=1930.956 E(ELEC)=-27711.900 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=83.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.188 grad(E)=0.594 E(BOND)=693.378 E(ANGL)=228.796 | | E(DIHE)=2823.668 E(IMPR)=54.979 E(VDW )=1932.098 E(ELEC)=-27713.427 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=83.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21894.199 grad(E)=0.517 E(BOND)=693.416 E(ANGL)=228.763 | | E(DIHE)=2823.672 E(IMPR)=54.915 E(VDW )=1931.959 E(ELEC)=-27713.243 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=83.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.839 grad(E)=0.379 E(BOND)=692.769 E(ANGL)=228.574 | | E(DIHE)=2823.660 E(IMPR)=54.864 E(VDW )=1932.777 E(ELEC)=-27713.753 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=83.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21894.901 grad(E)=0.491 E(BOND)=692.555 E(ANGL)=228.533 | | E(DIHE)=2823.657 E(IMPR)=54.938 E(VDW )=1933.127 E(ELEC)=-27713.966 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=83.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21895.521 grad(E)=0.574 E(BOND)=692.397 E(ANGL)=228.301 | | E(DIHE)=2823.596 E(IMPR)=54.887 E(VDW )=1934.155 E(ELEC)=-27715.144 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=83.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21895.521 grad(E)=0.561 E(BOND)=692.397 E(ANGL)=228.304 | | E(DIHE)=2823.597 E(IMPR)=54.881 E(VDW )=1934.132 E(ELEC)=-27715.118 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=83.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21895.931 grad(E)=0.685 E(BOND)=693.046 E(ANGL)=228.296 | | E(DIHE)=2823.589 E(IMPR)=54.933 E(VDW )=1935.099 E(ELEC)=-27717.258 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=83.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21895.984 grad(E)=0.491 E(BOND)=692.854 E(ANGL)=228.280 | | E(DIHE)=2823.590 E(IMPR)=54.814 E(VDW )=1934.852 E(ELEC)=-27716.717 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=83.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.494 grad(E)=0.342 E(BOND)=693.471 E(ANGL)=228.371 | | E(DIHE)=2823.578 E(IMPR)=54.716 E(VDW )=1935.362 E(ELEC)=-27718.373 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=83.514 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21896.616 grad(E)=0.472 E(BOND)=694.044 E(ANGL)=228.498 | | E(DIHE)=2823.572 E(IMPR)=54.751 E(VDW )=1935.767 E(ELEC)=-27719.665 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=83.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21897.018 grad(E)=0.772 E(BOND)=694.883 E(ANGL)=228.496 | | E(DIHE)=2823.529 E(IMPR)=54.946 E(VDW )=1936.482 E(ELEC)=-27721.814 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=83.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21897.062 grad(E)=0.577 E(BOND)=694.658 E(ANGL)=228.480 | | E(DIHE)=2823.539 E(IMPR)=54.808 E(VDW )=1936.310 E(ELEC)=-27721.303 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=83.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21897.630 grad(E)=0.364 E(BOND)=695.126 E(ANGL)=228.287 | | E(DIHE)=2823.537 E(IMPR)=54.734 E(VDW )=1936.797 E(ELEC)=-27722.627 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=83.683 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21897.676 grad(E)=0.449 E(BOND)=695.350 E(ANGL)=228.244 | | E(DIHE)=2823.538 E(IMPR)=54.786 E(VDW )=1936.984 E(ELEC)=-27723.126 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=83.715 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.228 grad(E)=0.314 E(BOND)=695.405 E(ANGL)=227.875 | | E(DIHE)=2823.546 E(IMPR)=54.813 E(VDW )=1937.400 E(ELEC)=-27723.925 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=83.774 | | 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= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.398 grad(E)=0.438 E(BOND)=695.592 E(ANGL)=227.612 | | E(DIHE)=2823.557 E(IMPR)=54.932 E(VDW )=1937.797 E(ELEC)=-27724.668 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=83.830 | | 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= 171 ------ stepsize= 0.0004 ----------------------- | Etotal =-21898.900 grad(E)=0.702 E(BOND)=695.812 E(ANGL)=227.906 | | E(DIHE)=2823.552 E(IMPR)=55.142 E(VDW )=1938.462 E(ELEC)=-27726.561 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=83.910 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21898.939 grad(E)=0.546 E(BOND)=695.727 E(ANGL)=227.819 | | E(DIHE)=2823.552 E(IMPR)=55.024 E(VDW )=1938.319 E(ELEC)=-27726.163 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=83.893 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21899.338 grad(E)=0.602 E(BOND)=695.773 E(ANGL)=228.251 | | E(DIHE)=2823.545 E(IMPR)=54.919 E(VDW )=1938.784 E(ELEC)=-27727.403 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=83.954 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21899.367 grad(E)=0.465 E(BOND)=695.742 E(ANGL)=228.148 | | E(DIHE)=2823.546 E(IMPR)=54.870 E(VDW )=1938.686 E(ELEC)=-27727.148 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=83.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21899.809 grad(E)=0.350 E(BOND)=695.347 E(ANGL)=228.187 | | E(DIHE)=2823.533 E(IMPR)=54.696 E(VDW )=1938.890 E(ELEC)=-27727.308 | | E(HARM)=0.000 E(CDIH)=2.869 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21899.906 grad(E)=0.502 E(BOND)=695.118 E(ANGL)=228.254 | | E(DIHE)=2823.525 E(IMPR)=54.683 E(VDW )=1939.046 E(ELEC)=-27727.423 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=84.005 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21900.305 grad(E)=0.578 E(BOND)=694.190 E(ANGL)=228.103 | | E(DIHE)=2823.496 E(IMPR)=54.635 E(VDW )=1939.408 E(ELEC)=-27727.179 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=84.067 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21900.334 grad(E)=0.447 E(BOND)=694.358 E(ANGL)=228.120 | | E(DIHE)=2823.502 E(IMPR)=54.577 E(VDW )=1939.332 E(ELEC)=-27727.231 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=84.054 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21900.767 grad(E)=0.336 E(BOND)=693.581 E(ANGL)=227.912 | | E(DIHE)=2823.455 E(IMPR)=54.556 E(VDW )=1939.571 E(ELEC)=-27726.886 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=84.079 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21900.804 grad(E)=0.434 E(BOND)=693.315 E(ANGL)=227.853 | | E(DIHE)=2823.438 E(IMPR)=54.615 E(VDW )=1939.666 E(ELEC)=-27726.750 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=84.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21901.195 grad(E)=0.532 E(BOND)=693.100 E(ANGL)=227.948 | | E(DIHE)=2823.413 E(IMPR)=54.692 E(VDW )=1939.977 E(ELEC)=-27727.319 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=84.085 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21901.201 grad(E)=0.474 E(BOND)=693.113 E(ANGL)=227.932 | | E(DIHE)=2823.415 E(IMPR)=54.656 E(VDW )=1939.944 E(ELEC)=-27727.260 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=84.086 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21901.634 grad(E)=0.400 E(BOND)=693.420 E(ANGL)=228.066 | | E(DIHE)=2823.375 E(IMPR)=54.690 E(VDW )=1940.213 E(ELEC)=-27728.330 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=84.051 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21901.638 grad(E)=0.438 E(BOND)=693.460 E(ANGL)=228.086 | | E(DIHE)=2823.371 E(IMPR)=54.718 E(VDW )=1940.241 E(ELEC)=-27728.439 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=84.048 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21902.103 grad(E)=0.351 E(BOND)=693.916 E(ANGL)=227.960 | | E(DIHE)=2823.334 E(IMPR)=54.701 E(VDW )=1940.509 E(ELEC)=-27729.424 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=83.992 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21902.133 grad(E)=0.443 E(BOND)=694.102 E(ANGL)=227.942 | | E(DIHE)=2823.323 E(IMPR)=54.750 E(VDW )=1940.599 E(ELEC)=-27729.747 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=83.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21902.373 grad(E)=0.755 E(BOND)=694.712 E(ANGL)=227.743 | | E(DIHE)=2823.315 E(IMPR)=54.959 E(VDW )=1940.956 E(ELEC)=-27730.884 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=83.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21902.460 grad(E)=0.474 E(BOND)=694.475 E(ANGL)=227.791 | | E(DIHE)=2823.317 E(IMPR)=54.773 E(VDW )=1940.832 E(ELEC)=-27730.498 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=83.916 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21902.893 grad(E)=0.311 E(BOND)=694.659 E(ANGL)=227.621 | | E(DIHE)=2823.297 E(IMPR)=54.680 E(VDW )=1941.041 E(ELEC)=-27730.949 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=83.849 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21902.943 grad(E)=0.400 E(BOND)=694.794 E(ANGL)=227.571 | | E(DIHE)=2823.288 E(IMPR)=54.702 E(VDW )=1941.144 E(ELEC)=-27731.161 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=83.818 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21903.333 grad(E)=0.426 E(BOND)=695.235 E(ANGL)=227.614 | | E(DIHE)=2823.223 E(IMPR)=54.700 E(VDW )=1941.285 E(ELEC)=-27732.009 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=83.735 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21903.341 grad(E)=0.491 E(BOND)=695.320 E(ANGL)=227.629 | | E(DIHE)=2823.213 E(IMPR)=54.732 E(VDW )=1941.309 E(ELEC)=-27732.146 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=83.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21903.752 grad(E)=0.372 E(BOND)=696.190 E(ANGL)=227.953 | | E(DIHE)=2823.153 E(IMPR)=54.631 E(VDW )=1941.418 E(ELEC)=-27733.610 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=83.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21903.752 grad(E)=0.385 E(BOND)=696.224 E(ANGL)=227.967 | | E(DIHE)=2823.151 E(IMPR)=54.634 E(VDW )=1941.422 E(ELEC)=-27733.661 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=83.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21904.132 grad(E)=0.267 E(BOND)=696.274 E(ANGL)=228.064 | | E(DIHE)=2823.124 E(IMPR)=54.544 E(VDW )=1941.401 E(ELEC)=-27734.029 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=83.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-21904.252 grad(E)=0.374 E(BOND)=696.405 E(ANGL)=228.209 | | E(DIHE)=2823.101 E(IMPR)=54.552 E(VDW )=1941.386 E(ELEC)=-27734.380 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=83.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-21904.667 grad(E)=0.452 E(BOND)=695.758 E(ANGL)=228.140 | | E(DIHE)=2823.056 E(IMPR)=54.646 E(VDW )=1941.179 E(ELEC)=-27733.871 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=83.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21904.673 grad(E)=0.404 E(BOND)=695.812 E(ANGL)=228.138 | | E(DIHE)=2823.060 E(IMPR)=54.613 E(VDW )=1941.199 E(ELEC)=-27733.924 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=83.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21904.922 grad(E)=0.682 E(BOND)=695.094 E(ANGL)=227.975 | | E(DIHE)=2823.107 E(IMPR)=54.787 E(VDW )=1940.934 E(ELEC)=-27733.257 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=83.595 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21904.972 grad(E)=0.470 E(BOND)=695.280 E(ANGL)=228.008 | | E(DIHE)=2823.093 E(IMPR)=54.655 E(VDW )=1941.009 E(ELEC)=-27733.451 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=83.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ 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= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.437 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.437 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.437 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.294 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.304 E(NOE)= 4.614 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.437 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.809 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.376 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.236 E(NOE)= 2.789 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.294 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.304 E(NOE)= 4.614 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.982 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.282 E(NOE)= 3.987 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.405 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.235 E(NOE)= 2.762 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.437 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($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= 2.944 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.144 E(NOE)= 1.038 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.934 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.104 E(NOE)= 0.546 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.952 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.152 E(NOE)= 1.152 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.997 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.137 E(NOE)= 0.943 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.970 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.809 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.931 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.161 E(NOE)= 1.304 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.464 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.104 E(NOE)= 0.540 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.608 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.158 E(NOE)= 1.242 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.376 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.236 E(NOE)= 2.789 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.235 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.125 E(NOE)= 0.778 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.600 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.150 E(NOE)= 1.128 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.490 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.190 E(NOE)= 1.796 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.825 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.125 E(NOE)= 0.783 ========== 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)= 0.629 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.459 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.189 E(NOE)= 1.790 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.696 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.146 E(NOE)= 1.071 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.294 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.304 E(NOE)= 4.614 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.757 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.117 E(NOE)= 0.688 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.226 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.900 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.190 E(NOE)= 1.797 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.982 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.282 E(NOE)= 3.987 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.701 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.151 E(NOE)= 1.147 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.598 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.128 E(NOE)= 0.821 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.549 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.465 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.105 E(NOE)= 0.552 ========== 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)= 0.797 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.460 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.160 E(NOE)= 1.274 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.632 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.152 E(NOE)= 1.155 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.367 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.157 E(NOE)= 1.238 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.435 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.195 E(NOE)= 1.904 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.405 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.235 E(NOE)= 2.762 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.885 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.546 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.196 E(NOE)= 1.921 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.437 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.259 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.159 E(NOE)= 1.271 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 36 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 36 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.337464E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.502 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.502445 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187770E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 0.000000E+00 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 HE2 | 5 NE2 | 5 CE1 ) 118.956 125.190 -6.234 0.592 50.000 ( 6 N | 6 CA | 6 C ) 105.580 111.140 -5.560 2.354 250.000 ( 25 HN | 25 N | 25 CA ) 113.367 119.237 -5.869 0.525 50.000 ( 31 HN | 31 N | 31 CA ) 113.479 119.237 -5.758 0.505 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.871 109.283 -5.412 0.446 50.000 ( 35 HB2 | 35 CB | 35 CG ) 113.614 108.588 5.027 0.385 50.000 ( 38 HN | 38 N | 38 CA ) 113.267 119.237 -5.970 0.543 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.321 108.724 -5.402 0.445 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.247 108.724 5.523 0.465 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.167 108.693 5.474 0.456 50.000 ( 63 CB | 63 CG | 63 HG ) 97.571 109.249 -11.678 2.077 50.000 ( 63 HG | 63 CG | 63 CD1 ) 113.433 108.128 5.305 0.429 50.000 ( 73 HG | 73 CG | 73 CD1 ) 113.987 108.128 5.859 0.523 50.000 ( 74 N | 74 CA | 74 HA ) 115.576 108.051 7.525 0.862 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.105 108.724 -11.619 2.056 50.000 ( 74 CD | 74 CE | 74 HE2 ) 113.774 108.724 5.050 0.388 50.000 ( 80 HN | 80 N | 80 CA ) 113.693 119.237 -5.544 0.468 50.000 ( 94 CA | 94 CB | 94 HB ) 102.985 108.278 -5.292 0.427 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.059 109.283 -7.225 0.795 50.000 ( 123 CB | 123 CG | 123 HG ) 101.737 109.249 -7.512 0.860 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.057 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05694 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 173.184 180.000 6.816 1.415 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -170.641 180.000 -9.359 2.668 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 173.058 180.000 6.942 1.468 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.572 180.000 -5.428 0.897 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.041 180.000 -5.959 1.082 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.365 180.000 -6.635 1.341 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.092 180.000 -6.908 1.454 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.838 180.000 -5.162 0.812 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.977 180.000 5.023 0.768 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.212 180.000 6.788 1.403 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -172.816 180.000 -7.184 1.572 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) -174.055 180.000 -5.945 1.077 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.140 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14044 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5905 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5905 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 202504 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4338.814 grad(E)=2.588 E(BOND)=55.293 E(ANGL)=177.236 | | E(DIHE)=564.619 E(IMPR)=54.655 E(VDW )=-533.017 E(ELEC)=-4744.035 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=83.589 | | 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 | ------------------------------------------------------------------------------- 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 5905 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_13.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= 5905 current= 0 HEAP: maximum use= 2753683 current use= 822672 X-PLOR: total CPU time= 3390.7599 s X-PLOR: entry time at 16:32:27 10-Sep-04 X-PLOR: exit time at 17:29:00 10-Sep-04