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 16:32:57 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_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.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_19.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -491.676 COOR>REMARK E-NOE_restraints: 53.8836 COOR>REMARK E-CDIH_restraints: 2.74534 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.709445E-02 COOR>REMARK RMS-CDIH_restraints: 0.493537 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 35 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 16:23:48 created by user: COOR>ATOM 1 HA MET 1 2.354 -1.016 -1.478 1.00 0.00 COOR>ATOM 2 CB MET 1 1.192 0.547 -2.371 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 21:03:19 $ X-PLOR>!$RCSfile: waterrefine19.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.864000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -17.524000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.285000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -18.260000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 64.237000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.910000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2041(MAXA= 36000) NBOND= 2038(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 155(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= 2689(MAXA= 36000) NBOND= 2470(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2128(MAXA= 36000) NBOND= 2096(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2776(MAXA= 36000) NBOND= 2528(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2128(MAXA= 36000) NBOND= 2096(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2776(MAXA= 36000) NBOND= 2528(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2128(MAXA= 36000) NBOND= 2096(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2776(MAXA= 36000) NBOND= 2528(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2164(MAXA= 36000) NBOND= 2120(MAXB= 36000) NTHETA= 3674(MAXT= 36000) NGRP= 196(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= 2812(MAXA= 36000) NBOND= 2552(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 412(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= 2347(MAXA= 36000) NBOND= 2242(MAXB= 36000) NTHETA= 3735(MAXT= 36000) NGRP= 257(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= 2995(MAXA= 36000) NBOND= 2674(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 473(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= 2536(MAXA= 36000) NBOND= 2368(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 320(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= 3184(MAXA= 36000) NBOND= 2800(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 536(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= 2596(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 340(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= 3244(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 556(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= 2596(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 340(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= 3244(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 556(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3256(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 560(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= 2728(MAXA= 36000) NBOND= 2496(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 384(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= 3376(MAXA= 36000) NBOND= 2928(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 600(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= 2809(MAXA= 36000) NBOND= 2550(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 411(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= 3457(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 627(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= 2815(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 413(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= 3463(MAXA= 36000) NBOND= 2986(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 629(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= 2815(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 413(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= 3463(MAXA= 36000) NBOND= 2986(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 629(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= 2815(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 413(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= 3463(MAXA= 36000) NBOND= 2986(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 629(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= 2815(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 413(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= 3463(MAXA= 36000) NBOND= 2986(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 629(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= 2815(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 413(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= 3463(MAXA= 36000) NBOND= 2986(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 629(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= 2815(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 413(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= 3463(MAXA= 36000) NBOND= 2986(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 629(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3472(MAXA= 36000) NBOND= 2992(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 632(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3472(MAXA= 36000) NBOND= 2992(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 632(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= 3202(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 542(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3247(MAXA= 36000) NBOND= 2842(MAXB= 36000) NTHETA= 4035(MAXT= 36000) NGRP= 557(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= 3895(MAXA= 36000) NBOND= 3274(MAXB= 36000) NTHETA= 4251(MAXT= 36000) NGRP= 773(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= 3487(MAXA= 36000) NBOND= 3002(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 637(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= 4135(MAXA= 36000) NBOND= 3434(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 853(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= 3709(MAXA= 36000) NBOND= 3150(MAXB= 36000) NTHETA= 4189(MAXT= 36000) NGRP= 711(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= 4357(MAXA= 36000) NBOND= 3582(MAXB= 36000) NTHETA= 4405(MAXT= 36000) NGRP= 927(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= 3829(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 4229(MAXT= 36000) NGRP= 751(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= 4477(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 4445(MAXT= 36000) NGRP= 967(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= 3856(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 760(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= 4504(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 976(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= 4039(MAXA= 36000) NBOND= 3370(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 821(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= 4687(MAXA= 36000) NBOND= 3802(MAXB= 36000) NTHETA= 4515(MAXT= 36000) NGRP= 1037(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= 4087(MAXA= 36000) NBOND= 3402(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 837(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= 4735(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 4531(MAXT= 36000) NGRP= 1053(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= 4282(MAXA= 36000) NBOND= 3532(MAXB= 36000) NTHETA= 4380(MAXT= 36000) NGRP= 902(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= 4930(MAXA= 36000) NBOND= 3964(MAXB= 36000) NTHETA= 4596(MAXT= 36000) NGRP= 1118(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= 4477(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 4445(MAXT= 36000) NGRP= 967(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= 5125(MAXA= 36000) NBOND= 4094(MAXB= 36000) NTHETA= 4661(MAXT= 36000) NGRP= 1183(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= 4546(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 4468(MAXT= 36000) NGRP= 990(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= 5194(MAXA= 36000) NBOND= 4140(MAXB= 36000) NTHETA= 4684(MAXT= 36000) NGRP= 1206(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= 4546(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 4468(MAXT= 36000) NGRP= 990(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= 5194(MAXA= 36000) NBOND= 4140(MAXB= 36000) NTHETA= 4684(MAXT= 36000) NGRP= 1206(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= 4546(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 4468(MAXT= 36000) NGRP= 990(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= 5194(MAXA= 36000) NBOND= 4140(MAXB= 36000) NTHETA= 4684(MAXT= 36000) NGRP= 1206(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= 4546(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 4468(MAXT= 36000) NGRP= 990(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= 5194(MAXA= 36000) NBOND= 4140(MAXB= 36000) NTHETA= 4684(MAXT= 36000) NGRP= 1206(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= 4546(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 4468(MAXT= 36000) NGRP= 990(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= 5194(MAXA= 36000) NBOND= 4140(MAXB= 36000) NTHETA= 4684(MAXT= 36000) NGRP= 1206(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= 4546(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 4468(MAXT= 36000) NGRP= 990(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= 5194(MAXA= 36000) NBOND= 4140(MAXB= 36000) NTHETA= 4684(MAXT= 36000) NGRP= 1206(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= 4552(MAXA= 36000) NBOND= 3712(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 992(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= 5200(MAXA= 36000) NBOND= 4144(MAXB= 36000) NTHETA= 4686(MAXT= 36000) NGRP= 1208(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= 4552(MAXA= 36000) NBOND= 3712(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 992(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= 5200(MAXA= 36000) NBOND= 4144(MAXB= 36000) NTHETA= 4686(MAXT= 36000) NGRP= 1208(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= 4585(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 4481(MAXT= 36000) NGRP= 1003(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= 5233(MAXA= 36000) NBOND= 4166(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1219(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= 4603(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 4487(MAXT= 36000) NGRP= 1009(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= 5251(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4703(MAXT= 36000) NGRP= 1225(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= 4603(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 4487(MAXT= 36000) NGRP= 1009(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= 5251(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4703(MAXT= 36000) NGRP= 1225(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= 4732(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1052(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= 5380(MAXA= 36000) NBOND= 4264(MAXB= 36000) NTHETA= 4746(MAXT= 36000) NGRP= 1268(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5632(MAXA= 36000) NBOND= 4432(MAXB= 36000) NTHETA= 4830(MAXT= 36000) NGRP= 1352(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5845(MAXA= 36000) NBOND= 4574(MAXB= 36000) NTHETA= 4901(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5371(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4743(MAXT= 36000) NGRP= 1265(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= 6019(MAXA= 36000) NBOND= 4690(MAXB= 36000) NTHETA= 4959(MAXT= 36000) NGRP= 1481(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= 5404(MAXA= 36000) NBOND= 4280(MAXB= 36000) NTHETA= 4754(MAXT= 36000) NGRP= 1276(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= 6052(MAXA= 36000) NBOND= 4712(MAXB= 36000) NTHETA= 4970(MAXT= 36000) NGRP= 1492(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= 5434(MAXA= 36000) NBOND= 4300(MAXB= 36000) NTHETA= 4764(MAXT= 36000) NGRP= 1286(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= 6082(MAXA= 36000) NBOND= 4732(MAXB= 36000) NTHETA= 4980(MAXT= 36000) NGRP= 1502(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= 5551(MAXA= 36000) NBOND= 4378(MAXB= 36000) NTHETA= 4803(MAXT= 36000) NGRP= 1325(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= 6199(MAXA= 36000) NBOND= 4810(MAXB= 36000) NTHETA= 5019(MAXT= 36000) NGRP= 1541(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= 5707(MAXA= 36000) NBOND= 4482(MAXB= 36000) NTHETA= 4855(MAXT= 36000) NGRP= 1377(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= 6355(MAXA= 36000) NBOND= 4914(MAXB= 36000) NTHETA= 5071(MAXT= 36000) NGRP= 1593(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= 5839(MAXA= 36000) NBOND= 4570(MAXB= 36000) NTHETA= 4899(MAXT= 36000) NGRP= 1421(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= 6487(MAXA= 36000) NBOND= 5002(MAXB= 36000) NTHETA= 5115(MAXT= 36000) NGRP= 1637(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5860 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -22 26 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11700 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 559907 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9856.059 grad(E)=104.166 E(BOND)=218.813 E(ANGL)=80.580 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2642.654 E(ELEC)=-13764.576 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9945.579 grad(E)=104.022 E(BOND)=222.999 E(ANGL)=86.835 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2634.097 E(ELEC)=-13855.979 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10095.692 grad(E)=103.955 E(BOND)=316.173 E(ANGL)=222.536 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2603.093 E(ELEC)=-14203.964 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10276.611 grad(E)=103.845 E(BOND)=447.087 E(ANGL)=141.853 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2581.638 E(ELEC)=-14413.658 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10361.361 grad(E)=103.879 E(BOND)=710.013 E(ANGL)=89.828 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2556.831 E(ELEC)=-14684.504 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10626.881 grad(E)=103.840 E(BOND)=758.912 E(ANGL)=93.751 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2561.850 E(ELEC)=-15007.864 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-10785.921 grad(E)=104.033 E(BOND)=1094.272 E(ANGL)=120.069 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2586.269 E(ELEC)=-15553.000 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-11195.693 grad(E)=104.340 E(BOND)=946.405 E(ANGL)=182.296 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2650.037 E(ELEC)=-15940.901 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11196.429 grad(E)=104.294 E(BOND)=946.006 E(ANGL)=170.458 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2646.135 E(ELEC)=-15925.497 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11631.440 grad(E)=104.078 E(BOND)=904.923 E(ANGL)=166.830 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2700.131 E(ELEC)=-16369.794 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11632.582 grad(E)=104.048 E(BOND)=899.632 E(ANGL)=154.429 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2696.014 E(ELEC)=-16349.127 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11802.595 grad(E)=103.916 E(BOND)=617.500 E(ANGL)=133.421 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2681.796 E(ELEC)=-16201.782 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11811.220 grad(E)=103.843 E(BOND)=653.959 E(ANGL)=113.003 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2683.909 E(ELEC)=-16228.560 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11889.370 grad(E)=103.793 E(BOND)=558.045 E(ANGL)=94.152 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2681.340 E(ELEC)=-16189.377 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11908.480 grad(E)=103.826 E(BOND)=503.611 E(ANGL)=99.855 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2679.802 E(ELEC)=-16158.218 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11970.745 grad(E)=103.860 E(BOND)=430.712 E(ANGL)=185.428 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2664.719 E(ELEC)=-16218.075 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11973.712 grad(E)=103.824 E(BOND)=440.907 E(ANGL)=159.390 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2667.088 E(ELEC)=-16207.566 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12074.500 grad(E)=103.806 E(BOND)=392.124 E(ANGL)=152.222 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2660.017 E(ELEC)=-16245.333 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 0.0011 ----------------------- | Etotal =-12161.732 grad(E)=103.896 E(BOND)=392.092 E(ANGL)=148.253 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2655.271 E(ELEC)=-16323.819 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12393.454 grad(E)=103.904 E(BOND)=517.307 E(ANGL)=118.726 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2628.347 E(ELEC)=-16624.305 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-12407.751 grad(E)=103.979 E(BOND)=585.705 E(ANGL)=135.101 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2625.225 E(ELEC)=-16720.253 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560127 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12411.989 grad(E)=104.123 E(BOND)=1036.542 E(ANGL)=192.713 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2593.180 E(ELEC)=-17200.895 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-12535.237 grad(E)=103.800 E(BOND)=762.376 E(ANGL)=98.309 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2604.165 E(ELEC)=-16966.557 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12578.978 grad(E)=103.782 E(BOND)=700.398 E(ANGL)=96.058 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2602.469 E(ELEC)=-16944.372 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-12617.303 grad(E)=103.824 E(BOND)=610.784 E(ANGL)=103.248 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2599.862 E(ELEC)=-16897.667 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12675.457 grad(E)=103.878 E(BOND)=546.212 E(ANGL)=149.782 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2613.540 E(ELEC)=-16951.461 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12681.571 grad(E)=103.821 E(BOND)=556.847 E(ANGL)=124.152 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2609.822 E(ELEC)=-16938.863 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12755.524 grad(E)=103.826 E(BOND)=531.689 E(ANGL)=141.491 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2632.143 E(ELEC)=-17027.318 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12768.774 grad(E)=103.877 E(BOND)=537.159 E(ANGL)=164.811 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2651.387 E(ELEC)=-17088.601 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-12837.625 grad(E)=103.824 E(BOND)=506.224 E(ANGL)=110.901 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2674.784 E(ELEC)=-17096.003 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-12839.974 grad(E)=103.799 E(BOND)=508.638 E(ANGL)=108.914 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2670.831 E(ELEC)=-17094.828 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12890.892 grad(E)=103.781 E(BOND)=520.910 E(ANGL)=102.915 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2680.114 E(ELEC)=-17161.302 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-12957.839 grad(E)=103.858 E(BOND)=621.730 E(ANGL)=126.353 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2720.103 E(ELEC)=-17392.495 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-12992.555 grad(E)=103.965 E(BOND)=827.822 E(ANGL)=154.391 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2782.530 E(ELEC)=-17723.767 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-13031.036 grad(E)=103.821 E(BOND)=718.713 E(ANGL)=115.753 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2752.297 E(ELEC)=-17584.268 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-13109.994 grad(E)=103.794 E(BOND)=633.018 E(ANGL)=101.418 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2770.812 E(ELEC)=-17581.712 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-13131.765 grad(E)=103.853 E(BOND)=583.845 E(ANGL)=109.423 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2788.047 E(ELEC)=-17579.550 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560698 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13209.434 grad(E)=103.839 E(BOND)=556.530 E(ANGL)=136.502 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2835.326 E(ELEC)=-17704.262 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-13216.530 grad(E)=103.796 E(BOND)=553.437 E(ANGL)=116.497 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2823.982 E(ELEC)=-17676.916 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-13264.797 grad(E)=103.780 E(BOND)=501.566 E(ANGL)=120.346 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2816.138 E(ELEC)=-17669.317 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (refx=x) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 560696 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 =-13264.797 grad(E)=103.780 E(BOND)=501.566 E(ANGL)=120.346 | | E(DIHE)=909.653 E(IMPR)=0.188 E(VDW )=2816.138 E(ELEC)=-17669.317 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13364.973 grad(E)=96.668 E(BOND)=500.478 E(ANGL)=120.264 | | E(DIHE)=909.641 E(IMPR)=0.188 E(VDW )=2717.283 E(ELEC)=-17669.420 | | E(HARM)=0.001 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=53.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13982.045 grad(E)=52.286 E(BOND)=491.564 E(ANGL)=119.631 | | E(DIHE)=909.540 E(IMPR)=29.412 E(VDW )=2081.229 E(ELEC)=-17670.303 | | E(HARM)=0.057 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=54.135 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14583.045 grad(E)=16.486 E(BOND)=475.671 E(ANGL)=118.980 | | E(DIHE)=909.311 E(IMPR)=29.554 E(VDW )=1495.137 E(ELEC)=-17672.164 | | E(HARM)=0.563 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=57.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14705.937 grad(E)=11.904 E(BOND)=468.445 E(ANGL)=119.255 | | E(DIHE)=909.176 E(IMPR)=29.657 E(VDW )=1374.214 E(ELEC)=-17673.214 | | E(HARM)=1.166 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=62.855 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.012 grad(E)=10.888 E(BOND)=435.502 E(ANGL)=117.151 | | E(DIHE)=908.954 E(IMPR)=29.017 E(VDW )=1365.331 E(ELEC)=-17675.985 | | E(HARM)=1.196 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=62.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14951.866 grad(E)=7.310 E(BOND)=343.672 E(ANGL)=116.536 | | E(DIHE)=907.084 E(IMPR)=23.909 E(VDW )=1293.690 E(ELEC)=-17700.127 | | E(HARM)=2.312 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=59.729 | | 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= 0.0002 ----------------------- | Etotal =-15102.959 grad(E)=4.146 E(BOND)=340.266 E(ANGL)=116.652 | | E(DIHE)=904.941 E(IMPR)=19.151 E(VDW )=1174.021 E(ELEC)=-17732.893 | | E(HARM)=4.303 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=69.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15152.606 grad(E)=4.576 E(BOND)=365.063 E(ANGL)=122.262 | | E(DIHE)=903.041 E(IMPR)=16.307 E(VDW )=1110.280 E(ELEC)=-17762.480 | | E(HARM)=6.979 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=84.756 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-15268.247 grad(E)=4.067 E(BOND)=359.428 E(ANGL)=120.992 | | E(DIHE)=899.736 E(IMPR)=18.848 E(VDW )=1051.733 E(ELEC)=-17815.757 | | E(HARM)=9.591 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=85.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15276.888 grad(E)=5.475 E(BOND)=383.441 E(ANGL)=124.437 | | E(DIHE)=898.575 E(IMPR)=19.861 E(VDW )=1032.522 E(ELEC)=-17834.822 | | E(HARM)=10.898 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=86.305 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15445.365 grad(E)=4.371 E(BOND)=399.801 E(ANGL)=141.682 | | E(DIHE)=891.661 E(IMPR)=23.574 E(VDW )=930.479 E(ELEC)=-17925.411 | | E(HARM)=19.155 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=68.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-15470.231 grad(E)=5.974 E(BOND)=445.413 E(ANGL)=164.331 | | E(DIHE)=888.061 E(IMPR)=27.465 E(VDW )=883.953 E(ELEC)=-17975.840 | | E(HARM)=25.851 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=59.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-15583.914 grad(E)=6.487 E(BOND)=437.283 E(ANGL)=235.251 | | E(DIHE)=880.267 E(IMPR)=44.155 E(VDW )=810.836 E(ELEC)=-18089.965 | | E(HARM)=50.865 E(CDIH)=17.558 E(NCS )=0.000 E(NOE )=29.835 | | 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= 15 ------ stepsize= -0.0002 ----------------------- | Etotal =-15607.937 grad(E)=4.239 E(BOND)=404.052 E(ANGL)=207.025 | | E(DIHE)=882.352 E(IMPR)=38.446 E(VDW )=823.520 E(ELEC)=-18056.700 | | E(HARM)=42.171 E(CDIH)=14.037 E(NCS )=0.000 E(NOE )=37.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-15681.744 grad(E)=3.622 E(BOND)=373.210 E(ANGL)=215.745 | | E(DIHE)=880.892 E(IMPR)=42.000 E(VDW )=808.568 E(ELEC)=-18093.430 | | E(HARM)=51.804 E(CDIH)=7.427 E(NCS )=0.000 E(NOE )=32.039 | | 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= 0.0000 ----------------------- | Etotal =-15682.020 grad(E)=3.843 E(BOND)=374.797 E(ANGL)=216.756 | | E(DIHE)=880.803 E(IMPR)=42.259 E(VDW )=807.827 E(ELEC)=-18095.811 | | E(HARM)=52.498 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=31.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-15758.640 grad(E)=3.127 E(BOND)=351.892 E(ANGL)=207.570 | | E(DIHE)=879.887 E(IMPR)=45.026 E(VDW )=782.283 E(ELEC)=-18124.039 | | E(HARM)=61.495 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=35.187 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-15765.658 grad(E)=4.005 E(BOND)=358.901 E(ANGL)=207.395 | | E(DIHE)=879.543 E(IMPR)=46.304 E(VDW )=773.306 E(ELEC)=-18135.254 | | E(HARM)=65.563 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=36.734 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-15833.697 grad(E)=4.251 E(BOND)=340.811 E(ANGL)=191.196 | | E(DIHE)=878.575 E(IMPR)=48.847 E(VDW )=757.229 E(ELEC)=-18176.593 | | E(HARM)=79.603 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=45.086 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-15835.939 grad(E)=3.581 E(BOND)=334.726 E(ANGL)=191.130 | | E(DIHE)=878.707 E(IMPR)=48.342 E(VDW )=759.231 E(ELEC)=-18170.324 | | E(HARM)=77.215 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=43.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-15896.431 grad(E)=3.273 E(BOND)=329.489 E(ANGL)=178.053 | | E(DIHE)=878.715 E(IMPR)=49.294 E(VDW )=757.762 E(ELEC)=-18225.237 | | E(HARM)=87.270 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=47.168 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-15896.918 grad(E)=3.556 E(BOND)=332.841 E(ANGL)=177.925 | | E(DIHE)=878.729 E(IMPR)=49.451 E(VDW )=757.733 E(ELEC)=-18230.612 | | E(HARM)=88.365 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=47.558 | | 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= 0.0006 ----------------------- | Etotal =-15956.244 grad(E)=3.358 E(BOND)=355.452 E(ANGL)=171.365 | | E(DIHE)=878.423 E(IMPR)=51.326 E(VDW )=754.841 E(ELEC)=-18319.298 | | E(HARM)=101.202 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=49.098 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15956.293 grad(E)=3.265 E(BOND)=353.544 E(ANGL)=171.243 | | E(DIHE)=878.429 E(IMPR)=51.247 E(VDW )=754.886 E(ELEC)=-18316.805 | | E(HARM)=100.805 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=49.043 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16007.364 grad(E)=2.984 E(BOND)=375.383 E(ANGL)=163.670 | | E(DIHE)=877.458 E(IMPR)=52.229 E(VDW )=757.497 E(ELEC)=-18395.802 | | E(HARM)=111.953 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=48.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-16007.433 grad(E)=3.091 E(BOND)=377.665 E(ANGL)=163.678 | | E(DIHE)=877.423 E(IMPR)=52.292 E(VDW )=757.638 E(ELEC)=-18398.833 | | E(HARM)=112.421 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=48.079 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16058.599 grad(E)=3.078 E(BOND)=397.331 E(ANGL)=159.538 | | E(DIHE)=876.513 E(IMPR)=53.820 E(VDW )=758.580 E(ELEC)=-18478.481 | | E(HARM)=124.542 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=47.043 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-16059.059 grad(E)=3.375 E(BOND)=402.999 E(ANGL)=159.886 | | E(DIHE)=876.425 E(IMPR)=54.026 E(VDW )=758.787 E(ELEC)=-18486.778 | | E(HARM)=125.918 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=46.954 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16118.677 grad(E)=3.039 E(BOND)=405.395 E(ANGL)=162.885 | | E(DIHE)=874.429 E(IMPR)=53.238 E(VDW )=756.702 E(ELEC)=-18564.865 | | E(HARM)=141.890 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=46.303 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-16120.176 grad(E)=3.519 E(BOND)=412.317 E(ANGL)=165.265 | | E(DIHE)=874.071 E(IMPR)=53.205 E(VDW )=756.604 E(ELEC)=-18579.393 | | E(HARM)=145.154 E(CDIH)=6.374 E(NCS )=0.000 E(NOE )=46.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-16178.752 grad(E)=3.383 E(BOND)=388.983 E(ANGL)=175.688 | | E(DIHE)=872.137 E(IMPR)=52.614 E(VDW )=763.092 E(ELEC)=-18648.756 | | E(HARM)=166.230 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=45.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16178.839 grad(E)=3.261 E(BOND)=388.220 E(ANGL)=174.888 | | E(DIHE)=872.205 E(IMPR)=52.615 E(VDW )=762.792 E(ELEC)=-18646.176 | | E(HARM)=165.378 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=45.604 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-16225.328 grad(E)=3.185 E(BOND)=360.236 E(ANGL)=186.643 | | E(DIHE)=871.361 E(IMPR)=52.717 E(VDW )=771.668 E(ELEC)=-18700.721 | | E(HARM)=183.883 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=45.488 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16225.623 grad(E)=2.951 E(BOND)=359.380 E(ANGL)=185.271 | | E(DIHE)=871.419 E(IMPR)=52.683 E(VDW )=770.943 E(ELEC)=-18696.700 | | E(HARM)=182.430 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=45.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-16266.151 grad(E)=2.664 E(BOND)=347.874 E(ANGL)=187.426 | | E(DIHE)=870.354 E(IMPR)=52.218 E(VDW )=777.449 E(ELEC)=-18742.089 | | E(HARM)=195.546 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=43.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16266.633 grad(E)=2.931 E(BOND)=349.655 E(ANGL)=188.347 | | E(DIHE)=870.228 E(IMPR)=52.194 E(VDW )=778.311 E(ELEC)=-18747.508 | | E(HARM)=197.217 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=43.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-16312.615 grad(E)=2.779 E(BOND)=353.868 E(ANGL)=185.935 | | E(DIHE)=868.754 E(IMPR)=51.811 E(VDW )=784.160 E(ELEC)=-18811.779 | | E(HARM)=211.941 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=41.281 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-16313.239 grad(E)=3.116 E(BOND)=358.395 E(ANGL)=186.639 | | E(DIHE)=868.565 E(IMPR)=51.805 E(VDW )=785.038 E(ELEC)=-18820.217 | | E(HARM)=214.029 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=41.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16357.567 grad(E)=3.079 E(BOND)=376.642 E(ANGL)=188.849 | | E(DIHE)=867.139 E(IMPR)=50.910 E(VDW )=792.366 E(ELEC)=-18909.560 | | E(HARM)=232.730 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=41.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16590.297 grad(E)=3.161 E(BOND)=376.642 E(ANGL)=188.849 | | E(DIHE)=867.139 E(IMPR)=50.910 E(VDW )=792.366 E(ELEC)=-18909.560 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=41.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16599.328 grad(E)=2.580 E(BOND)=370.601 E(ANGL)=187.814 | | E(DIHE)=866.989 E(IMPR)=51.065 E(VDW )=791.396 E(ELEC)=-18910.791 | | E(HARM)=0.004 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=42.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16616.096 grad(E)=2.086 E(BOND)=363.757 E(ANGL)=185.267 | | E(DIHE)=866.371 E(IMPR)=51.723 E(VDW )=787.618 E(ELEC)=-18915.910 | | E(HARM)=0.111 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=43.890 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16633.174 grad(E)=1.538 E(BOND)=362.444 E(ANGL)=182.696 | | E(DIHE)=865.730 E(IMPR)=52.130 E(VDW )=782.550 E(ELEC)=-18926.115 | | E(HARM)=0.241 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=46.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-16639.409 grad(E)=2.270 E(BOND)=370.254 E(ANGL)=181.705 | | E(DIHE)=865.043 E(IMPR)=52.638 E(VDW )=777.634 E(ELEC)=-18937.135 | | E(HARM)=0.513 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=48.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-16668.063 grad(E)=1.875 E(BOND)=376.728 E(ANGL)=181.081 | | E(DIHE)=863.496 E(IMPR)=54.930 E(VDW )=767.421 E(ELEC)=-18968.158 | | E(HARM)=1.523 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=52.383 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16669.440 grad(E)=2.297 E(BOND)=382.544 E(ANGL)=182.378 | | E(DIHE)=863.068 E(IMPR)=55.650 E(VDW )=764.866 E(ELEC)=-18976.841 | | E(HARM)=1.940 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=53.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-16695.788 grad(E)=2.592 E(BOND)=390.381 E(ANGL)=194.019 | | E(DIHE)=860.413 E(IMPR)=58.972 E(VDW )=754.676 E(ELEC)=-19019.272 | | E(HARM)=4.579 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=52.569 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-16696.209 grad(E)=2.309 E(BOND)=387.409 E(ANGL)=192.090 | | E(DIHE)=860.703 E(IMPR)=58.563 E(VDW )=755.702 E(ELEC)=-19014.566 | | E(HARM)=4.210 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=52.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16726.416 grad(E)=2.254 E(BOND)=386.475 E(ANGL)=201.427 | | E(DIHE)=859.457 E(IMPR)=61.734 E(VDW )=754.814 E(ELEC)=-19050.428 | | E(HARM)=7.225 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=47.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16726.961 grad(E)=2.575 E(BOND)=389.172 E(ANGL)=203.560 | | E(DIHE)=859.269 E(IMPR)=62.264 E(VDW )=754.873 E(ELEC)=-19055.948 | | E(HARM)=7.802 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=46.732 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-16759.998 grad(E)=2.282 E(BOND)=378.436 E(ANGL)=214.543 | | E(DIHE)=858.010 E(IMPR)=65.774 E(VDW )=761.185 E(ELEC)=-19094.410 | | E(HARM)=13.068 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=40.597 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16760.213 grad(E)=2.463 E(BOND)=379.191 E(ANGL)=215.946 | | E(DIHE)=857.904 E(IMPR)=66.108 E(VDW )=761.906 E(ELEC)=-19097.757 | | E(HARM)=13.617 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=40.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16787.364 grad(E)=2.504 E(BOND)=372.086 E(ANGL)=227.788 | | E(DIHE)=856.546 E(IMPR)=68.659 E(VDW )=766.631 E(ELEC)=-19140.292 | | E(HARM)=21.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=38.700 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-16787.589 grad(E)=2.286 E(BOND)=370.874 E(ANGL)=226.405 | | E(DIHE)=856.658 E(IMPR)=68.426 E(VDW )=766.169 E(ELEC)=-19136.702 | | E(HARM)=20.295 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=38.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-16815.691 grad(E)=2.109 E(BOND)=370.368 E(ANGL)=235.118 | | E(DIHE)=855.563 E(IMPR)=69.951 E(VDW )=766.027 E(ELEC)=-19183.788 | | E(HARM)=27.541 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=42.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-16816.486 grad(E)=2.497 E(BOND)=373.818 E(ANGL)=237.545 | | E(DIHE)=855.347 E(IMPR)=70.279 E(VDW )=766.233 E(ELEC)=-19193.199 | | E(HARM)=29.167 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=43.341 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-16852.890 grad(E)=2.260 E(BOND)=379.931 E(ANGL)=241.398 | | E(DIHE)=853.725 E(IMPR)=70.859 E(VDW )=769.055 E(ELEC)=-19258.966 | | E(HARM)=39.947 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=49.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16855.628 grad(E)=2.946 E(BOND)=389.400 E(ANGL)=244.358 | | E(DIHE)=853.141 E(IMPR)=71.133 E(VDW )=770.776 E(ELEC)=-19283.117 | | E(HARM)=44.456 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=51.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16901.135 grad(E)=2.661 E(BOND)=401.529 E(ANGL)=250.523 | | E(DIHE)=850.604 E(IMPR)=71.449 E(VDW )=779.977 E(ELEC)=-19377.607 | | E(HARM)=63.460 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=56.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-16902.228 grad(E)=3.091 E(BOND)=408.722 E(ANGL)=252.759 | | E(DIHE)=850.151 E(IMPR)=71.557 E(VDW )=781.945 E(ELEC)=-19394.896 | | E(HARM)=67.380 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=56.997 | | 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 561609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-16956.843 grad(E)=2.874 E(BOND)=418.571 E(ANGL)=257.243 | | E(DIHE)=847.736 E(IMPR)=70.988 E(VDW )=800.080 E(ELEC)=-19504.971 | | E(HARM)=95.021 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=54.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16958.433 grad(E)=3.390 E(BOND)=427.321 E(ANGL)=259.615 | | E(DIHE)=847.261 E(IMPR)=70.960 E(VDW )=804.113 E(ELEC)=-19527.522 | | E(HARM)=101.358 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=54.516 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17015.849 grad(E)=3.028 E(BOND)=422.713 E(ANGL)=261.595 | | E(DIHE)=844.487 E(IMPR)=70.550 E(VDW )=837.394 E(ELEC)=-19644.812 | | E(HARM)=141.871 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=47.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.873 grad(E)=3.088 E(BOND)=423.435 E(ANGL)=261.798 | | E(DIHE)=844.431 E(IMPR)=70.552 E(VDW )=838.139 E(ELEC)=-19647.252 | | E(HARM)=142.795 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=46.991 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17050.873 grad(E)=3.119 E(BOND)=410.203 E(ANGL)=261.012 | | E(DIHE)=841.760 E(IMPR)=70.501 E(VDW )=869.916 E(ELEC)=-19729.217 | | E(HARM)=181.056 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=41.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-17053.433 grad(E)=2.413 E(BOND)=405.821 E(ANGL)=259.882 | | E(DIHE)=842.304 E(IMPR)=70.450 E(VDW )=862.938 E(ELEC)=-19712.164 | | E(HARM)=172.654 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=42.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-17082.346 grad(E)=2.014 E(BOND)=394.516 E(ANGL)=254.473 | | E(DIHE)=840.720 E(IMPR)=69.922 E(VDW )=874.859 E(ELEC)=-19751.293 | | E(HARM)=190.603 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=41.900 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17084.366 grad(E)=2.570 E(BOND)=396.406 E(ANGL)=253.934 | | E(DIHE)=840.185 E(IMPR)=69.801 E(VDW )=879.076 E(ELEC)=-19764.731 | | E(HARM)=197.055 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=41.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17116.223 grad(E)=2.175 E(BOND)=387.351 E(ANGL)=249.697 | | E(DIHE)=838.148 E(IMPR)=69.556 E(VDW )=889.719 E(ELEC)=-19818.697 | | E(HARM)=221.829 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=43.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17116.256 grad(E)=2.245 E(BOND)=387.752 E(ANGL)=249.752 | | E(DIHE)=838.082 E(IMPR)=69.556 E(VDW )=890.101 E(ELEC)=-19820.501 | | E(HARM)=222.697 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=43.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17137.425 grad(E)=2.299 E(BOND)=390.173 E(ANGL)=244.943 | | E(DIHE)=836.387 E(IMPR)=69.676 E(VDW )=895.096 E(ELEC)=-19865.149 | | E(HARM)=241.794 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=47.171 | | 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= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-17137.779 grad(E)=2.025 E(BOND)=387.903 E(ANGL)=245.064 | | E(DIHE)=836.575 E(IMPR)=69.642 E(VDW )=894.448 E(ELEC)=-19860.089 | | E(HARM)=239.555 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=46.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17159.825 grad(E)=1.613 E(BOND)=390.854 E(ANGL)=241.732 | | E(DIHE)=835.086 E(IMPR)=70.236 E(VDW )=898.969 E(ELEC)=-19900.088 | | E(HARM)=252.082 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=49.231 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17161.389 grad(E)=2.049 E(BOND)=395.922 E(ANGL)=241.718 | | E(DIHE)=834.583 E(IMPR)=70.503 E(VDW )=900.733 E(ELEC)=-19913.902 | | E(HARM)=256.591 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=50.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17176.267 grad(E)=2.609 E(BOND)=411.231 E(ANGL)=241.713 | | E(DIHE)=832.587 E(IMPR)=71.642 E(VDW )=908.896 E(ELEC)=-19968.453 | | E(HARM)=272.425 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=51.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-17178.598 grad(E)=1.831 E(BOND)=402.381 E(ANGL)=240.734 | | E(DIHE)=833.117 E(IMPR)=71.283 E(VDW )=906.559 E(ELEC)=-19953.767 | | E(HARM)=268.013 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=50.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17195.505 grad(E)=1.493 E(BOND)=404.772 E(ANGL)=240.764 | | E(DIHE)=831.989 E(IMPR)=71.732 E(VDW )=909.963 E(ELEC)=-19981.524 | | E(HARM)=275.957 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=48.879 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17196.481 grad(E)=1.860 E(BOND)=408.563 E(ANGL)=241.429 | | E(DIHE)=831.652 E(IMPR)=71.912 E(VDW )=911.124 E(ELEC)=-19989.990 | | E(HARM)=278.491 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=48.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17214.142 grad(E)=1.948 E(BOND)=411.766 E(ANGL)=243.534 | | E(DIHE)=830.112 E(IMPR)=72.689 E(VDW )=915.162 E(ELEC)=-20022.065 | | E(HARM)=287.610 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=44.557 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16968 1.87469 36.48177 velocity [A/ps] : 0.00675 -0.00952 0.00341 ang. mom. [amu A/ps] : 31060.97760 -12888.52666 83876.86797 kin. ener. [Kcal/mol] : 0.05175 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16968 1.87469 36.48177 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15778.581 E(kin)=1723.172 temperature=98.651 | | Etotal =-17501.752 grad(E)=2.015 E(BOND)=411.766 E(ANGL)=243.534 | | E(DIHE)=830.112 E(IMPR)=72.689 E(VDW )=915.162 E(ELEC)=-20022.065 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=44.557 | | 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 562260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14133.432 E(kin)=1537.188 temperature=88.003 | | Etotal =-15670.620 grad(E)=16.490 E(BOND)=958.362 E(ANGL)=643.929 | | E(DIHE)=824.893 E(IMPR)=97.937 E(VDW )=881.747 E(ELEC)=-19720.498 | | E(HARM)=584.350 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=54.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14757.463 E(kin)=1481.445 temperature=84.812 | | Etotal =-16238.909 grad(E)=13.628 E(BOND)=742.097 E(ANGL)=522.759 | | E(DIHE)=825.754 E(IMPR)=84.014 E(VDW )=944.940 E(ELEC)=-19845.612 | | E(HARM)=433.783 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=49.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=518.090 E(kin)=174.970 temperature=10.017 | | Etotal =424.553 grad(E)=2.352 E(BOND)=92.295 E(ANGL)=89.822 | | E(DIHE)=1.917 E(IMPR)=8.152 E(VDW )=36.835 E(ELEC)=116.291 | | E(HARM)=197.599 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14328.940 E(kin)=1760.475 temperature=100.786 | | Etotal =-16089.416 grad(E)=15.699 E(BOND)=738.870 E(ANGL)=650.035 | | E(DIHE)=816.306 E(IMPR)=92.862 E(VDW )=1000.618 E(ELEC)=-19972.290 | | E(HARM)=530.033 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=51.146 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14200.364 E(kin)=1786.910 temperature=102.300 | | Etotal =-15987.274 grad(E)=14.936 E(BOND)=787.158 E(ANGL)=589.203 | | E(DIHE)=819.368 E(IMPR)=98.523 E(VDW )=932.513 E(ELEC)=-19861.202 | | E(HARM)=591.948 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=51.060 | | 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)=66.969 E(kin)=116.844 temperature=6.689 | | Etotal =134.353 grad(E)=1.468 E(BOND)=86.377 E(ANGL)=64.106 | | E(DIHE)=2.914 E(IMPR)=2.286 E(VDW )=32.179 E(ELEC)=90.319 | | E(HARM)=30.896 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=3.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14478.913 E(kin)=1634.178 temperature=93.556 | | Etotal =-16113.091 grad(E)=14.282 E(BOND)=764.628 E(ANGL)=555.981 | | E(DIHE)=822.561 E(IMPR)=91.268 E(VDW )=938.726 E(ELEC)=-19853.407 | | E(HARM)=512.866 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=50.170 | | 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 100 steps ----------------------- | E(kin)+E(total)=462.645 E(kin)=213.215 temperature=12.206 | | Etotal =339.084 grad(E)=2.067 E(BOND)=92.181 E(ANGL)=84.808 | | E(DIHE)=4.034 E(IMPR)=9.406 E(VDW )=35.139 E(ELEC)=104.410 | | E(HARM)=162.031 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=3.620 | | 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 562781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14336.776 E(kin)=1830.743 temperature=104.809 | | Etotal =-16167.519 grad(E)=13.783 E(BOND)=758.339 E(ANGL)=529.161 | | E(DIHE)=830.710 E(IMPR)=88.899 E(VDW )=873.214 E(ELEC)=-19841.161 | | E(HARM)=543.941 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=43.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14336.829 E(kin)=1750.272 temperature=100.202 | | Etotal =-16087.101 grad(E)=14.567 E(BOND)=770.168 E(ANGL)=569.981 | | E(DIHE)=823.710 E(IMPR)=88.968 E(VDW )=931.597 E(ELEC)=-19843.298 | | E(HARM)=516.809 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=50.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.196 E(kin)=97.852 temperature=5.602 | | Etotal =93.812 grad(E)=1.202 E(BOND)=65.644 E(ANGL)=42.956 | | E(DIHE)=5.388 E(IMPR)=3.541 E(VDW )=46.979 E(ELEC)=50.110 | | E(HARM)=16.794 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=2.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14431.552 E(kin)=1672.876 temperature=95.771 | | Etotal =-16104.428 grad(E)=14.377 E(BOND)=766.474 E(ANGL)=560.648 | | E(DIHE)=822.944 E(IMPR)=90.502 E(VDW )=936.350 E(ELEC)=-19850.037 | | E(HARM)=514.180 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=50.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=383.728 E(kin)=191.034 temperature=10.937 | | Etotal =282.375 grad(E)=1.830 E(BOND)=84.309 E(ANGL)=73.849 | | E(DIHE)=4.563 E(IMPR)=8.021 E(VDW )=39.625 E(ELEC)=90.151 | | E(HARM)=132.666 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=3.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14435.968 E(kin)=1672.927 temperature=95.774 | | Etotal =-16108.895 grad(E)=14.977 E(BOND)=824.816 E(ANGL)=569.506 | | E(DIHE)=836.124 E(IMPR)=88.109 E(VDW )=966.191 E(ELEC)=-19962.534 | | E(HARM)=514.961 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=49.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14390.847 E(kin)=1761.247 temperature=100.830 | | Etotal =-16152.094 grad(E)=14.497 E(BOND)=761.909 E(ANGL)=547.114 | | E(DIHE)=833.724 E(IMPR)=88.228 E(VDW )=931.235 E(ELEC)=-19897.502 | | E(HARM)=528.365 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=50.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.230 E(kin)=70.564 temperature=4.040 | | Etotal =67.890 grad(E)=0.677 E(BOND)=60.685 E(ANGL)=28.194 | | E(DIHE)=1.758 E(IMPR)=1.085 E(VDW )=33.231 E(ELEC)=43.350 | | E(HARM)=10.117 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=3.767 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14421.376 E(kin)=1694.969 temperature=97.036 | | Etotal =-16116.344 grad(E)=14.407 E(BOND)=765.333 E(ANGL)=557.264 | | E(DIHE)=825.639 E(IMPR)=89.933 E(VDW )=935.071 E(ELEC)=-19861.903 | | E(HARM)=517.726 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=50.177 | | 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)=332.971 E(kin)=173.434 temperature=9.929 | | Etotal =247.750 grad(E)=1.621 E(BOND)=79.093 E(ANGL)=65.752 | | E(DIHE)=6.179 E(IMPR)=7.037 E(VDW )=38.192 E(ELEC)=83.592 | | E(HARM)=115.167 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=3.507 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17253 1.87652 36.48123 velocity [A/ps] : -0.00094 0.00244 -0.01394 ang. mom. [amu A/ps] : -677.65390-132276.30127 -26039.95742 kin. ener. [Kcal/mol] : 0.07045 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17253 1.87652 36.48123 velocity [A/ps] : 0.01239 0.02339 -0.01839 ang. mom. [amu A/ps] : 251296.03510 112608.60063 15381.21874 kin. ener. [Kcal/mol] : 0.36369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17253 1.87652 36.48123 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13071.168 E(kin)=3552.687 temperature=203.389 | | Etotal =-16623.855 grad(E)=14.703 E(BOND)=824.816 E(ANGL)=569.506 | | E(DIHE)=836.124 E(IMPR)=88.109 E(VDW )=966.191 E(ELEC)=-19962.534 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=49.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10855.748 E(kin)=3274.769 temperature=187.479 | | Etotal =-14130.518 grad(E)=23.805 E(BOND)=1508.309 E(ANGL)=1019.773 | | E(DIHE)=825.751 E(IMPR)=107.313 E(VDW )=852.968 E(ELEC)=-19565.885 | | E(HARM)=1053.484 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=57.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11723.600 E(kin)=3130.159 temperature=179.200 | | Etotal =-14853.759 grad(E)=21.283 E(BOND)=1258.013 E(ANGL)=882.382 | | E(DIHE)=827.450 E(IMPR)=96.806 E(VDW )=984.113 E(ELEC)=-19779.792 | | E(HARM)=814.826 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=55.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=719.588 E(kin)=214.612 temperature=12.286 | | Etotal =600.516 grad(E)=1.761 E(BOND)=126.369 E(ANGL)=104.047 | | E(DIHE)=3.223 E(IMPR)=3.928 E(VDW )=76.730 E(ELEC)=137.193 | | E(HARM)=353.511 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10898.656 E(kin)=3505.207 temperature=200.671 | | Etotal =-14403.863 grad(E)=23.363 E(BOND)=1316.257 E(ANGL)=1039.477 | | E(DIHE)=819.232 E(IMPR)=111.139 E(VDW )=1072.625 E(ELEC)=-19758.432 | | E(HARM)=932.671 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=57.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10867.343 E(kin)=3507.413 temperature=200.798 | | Etotal =-14374.756 grad(E)=22.708 E(BOND)=1355.896 E(ANGL)=974.836 | | E(DIHE)=822.982 E(IMPR)=108.455 E(VDW )=955.196 E(ELEC)=-19628.777 | | E(HARM)=970.482 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=59.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.989 E(kin)=113.988 temperature=6.526 | | Etotal =110.231 grad(E)=0.902 E(BOND)=82.494 E(ANGL)=61.219 | | E(DIHE)=2.492 E(IMPR)=1.432 E(VDW )=77.236 E(ELEC)=87.009 | | E(HARM)=22.562 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=3.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11295.472 E(kin)=3318.786 temperature=189.999 | | Etotal =-14614.258 grad(E)=21.995 E(BOND)=1306.955 E(ANGL)=928.609 | | E(DIHE)=825.216 E(IMPR)=102.630 E(VDW )=969.654 E(ELEC)=-19704.284 | | E(HARM)=892.654 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=57.438 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=665.161 E(kin)=255.159 temperature=14.608 | | Etotal =493.706 grad(E)=1.570 E(BOND)=117.399 E(ANGL)=97.076 | | E(DIHE)=3.646 E(IMPR)=6.532 E(VDW )=78.330 E(ELEC)=137.469 | | E(HARM)=262.292 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=3.575 | | 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 563349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10854.708 E(kin)=3543.295 temperature=202.852 | | Etotal =-14398.002 grad(E)=22.479 E(BOND)=1354.654 E(ANGL)=921.783 | | E(DIHE)=847.875 E(IMPR)=103.848 E(VDW )=911.017 E(ELEC)=-19570.669 | | E(HARM)=964.737 E(CDIH)=9.346 E(NCS )=0.000 E(NOE )=59.407 | | 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)=-10891.922 E(kin)=3486.478 temperature=199.599 | | Etotal =-14378.400 grad(E)=22.629 E(BOND)=1352.871 E(ANGL)=974.419 | | E(DIHE)=833.495 E(IMPR)=104.358 E(VDW )=994.688 E(ELEC)=-19637.312 | | E(HARM)=934.569 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=57.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.079 E(kin)=96.879 temperature=5.546 | | Etotal =95.276 grad(E)=0.802 E(BOND)=71.834 E(ANGL)=44.376 | | E(DIHE)=7.886 E(IMPR)=3.262 E(VDW )=40.650 E(ELEC)=43.667 | | E(HARM)=24.200 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=5.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11160.955 E(kin)=3374.683 temperature=193.199 | | Etotal =-14535.638 grad(E)=22.207 E(BOND)=1322.260 E(ANGL)=943.879 | | E(DIHE)=827.975 E(IMPR)=103.206 E(VDW )=977.999 E(ELEC)=-19681.960 | | E(HARM)=906.626 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=57.457 | | 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 150 steps ----------------------- | E(kin)+E(total)=575.572 E(kin)=229.742 temperature=13.153 | | Etotal =421.764 grad(E)=1.395 E(BOND)=106.663 E(ANGL)=86.054 | | E(DIHE)=6.695 E(IMPR)=5.714 E(VDW )=69.141 E(ELEC)=119.293 | | E(HARM)=215.523 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=4.438 | | 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 563408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10911.342 E(kin)=3568.196 temperature=204.277 | | Etotal =-14479.538 grad(E)=22.088 E(BOND)=1327.158 E(ANGL)=929.481 | | E(DIHE)=851.774 E(IMPR)=102.116 E(VDW )=1049.915 E(ELEC)=-19648.808 | | E(HARM)=845.695 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=58.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10882.757 E(kin)=3503.969 temperature=200.600 | | Etotal =-14386.726 grad(E)=22.641 E(BOND)=1348.107 E(ANGL)=966.372 | | E(DIHE)=849.806 E(IMPR)=106.003 E(VDW )=985.993 E(ELEC)=-19641.018 | | E(HARM)=934.298 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=57.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.310 E(kin)=73.077 temperature=4.184 | | Etotal =70.945 grad(E)=0.514 E(BOND)=58.279 E(ANGL)=32.367 | | E(DIHE)=2.851 E(IMPR)=3.429 E(VDW )=59.115 E(ELEC)=64.947 | | E(HARM)=31.884 E(CDIH)=1.799 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11091.406 E(kin)=3407.005 temperature=195.049 | | Etotal =-14498.410 grad(E)=22.315 E(BOND)=1328.722 E(ANGL)=949.502 | | E(DIHE)=833.433 E(IMPR)=103.905 E(VDW )=979.998 E(ELEC)=-19671.725 | | E(HARM)=913.544 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=57.439 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=512.875 E(kin)=209.893 temperature=12.016 | | Etotal =372.599 grad(E)=1.250 E(BOND)=97.504 E(ANGL)=76.881 | | E(DIHE)=11.181 E(IMPR)=5.376 E(VDW )=66.865 E(ELEC)=109.736 | | E(HARM)=187.711 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=4.412 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17055 1.87630 36.48241 velocity [A/ps] : -0.00322 0.01987 -0.00794 ang. mom. [amu A/ps] : 188539.83195 119611.21716 129560.47532 kin. ener. [Kcal/mol] : 0.16388 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17055 1.87630 36.48241 velocity [A/ps] : -0.01473 0.02521 0.00858 ang. mom. [amu A/ps] :-109892.27781-168420.71721 9147.78476 kin. ener. [Kcal/mol] : 0.32429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17055 1.87630 36.48241 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10045.976 E(kin)=5279.257 temperature=302.235 | | Etotal =-15325.232 grad(E)=21.696 E(BOND)=1327.158 E(ANGL)=929.481 | | E(DIHE)=851.774 E(IMPR)=102.116 E(VDW )=1049.915 E(ELEC)=-19648.808 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=58.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7247.758 E(kin)=4985.962 temperature=285.444 | | Etotal =-12233.720 grad(E)=29.413 E(BOND)=2067.864 E(ANGL)=1445.582 | | E(DIHE)=841.767 E(IMPR)=123.013 E(VDW )=862.416 E(ELEC)=-19108.631 | | E(HARM)=1459.726 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=63.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8387.296 E(kin)=4779.350 temperature=273.615 | | Etotal =-13166.647 grad(E)=27.149 E(BOND)=1800.625 E(ANGL)=1299.247 | | E(DIHE)=847.187 E(IMPR)=114.168 E(VDW )=994.660 E(ELEC)=-19422.357 | | E(HARM)=1127.849 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=63.682 | | 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)=928.995 E(kin)=246.772 temperature=14.128 | | Etotal =799.640 grad(E)=1.575 E(BOND)=145.752 E(ANGL)=118.526 | | E(DIHE)=2.953 E(IMPR)=5.181 E(VDW )=101.743 E(ELEC)=213.486 | | E(HARM)=481.284 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7303.853 E(kin)=5260.635 temperature=301.169 | | Etotal =-12564.488 grad(E)=29.525 E(BOND)=1944.290 E(ANGL)=1453.420 | | E(DIHE)=828.615 E(IMPR)=130.505 E(VDW )=1132.893 E(ELEC)=-19442.957 | | E(HARM)=1316.066 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=56.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7240.427 E(kin)=5257.630 temperature=300.997 | | Etotal =-12498.056 grad(E)=28.757 E(BOND)=1970.606 E(ANGL)=1413.915 | | E(DIHE)=834.423 E(IMPR)=126.565 E(VDW )=1011.007 E(ELEC)=-19276.268 | | E(HARM)=1346.946 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=64.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.626 E(kin)=107.675 temperature=6.164 | | Etotal =113.300 grad(E)=0.816 E(BOND)=72.060 E(ANGL)=65.871 | | E(DIHE)=3.540 E(IMPR)=3.280 E(VDW )=80.080 E(ELEC)=95.053 | | E(HARM)=35.996 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=4.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7813.861 E(kin)=5018.490 temperature=287.306 | | Etotal =-12832.352 grad(E)=27.953 E(BOND)=1885.616 E(ANGL)=1356.581 | | E(DIHE)=840.805 E(IMPR)=120.367 E(VDW )=1002.834 E(ELEC)=-19349.313 | | E(HARM)=1237.398 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=63.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=872.340 E(kin)=305.668 temperature=17.499 | | Etotal =661.728 grad(E)=1.490 E(BOND)=142.974 E(ANGL)=111.718 | | E(DIHE)=7.166 E(IMPR)=7.564 E(VDW )=91.919 E(ELEC)=180.669 | | E(HARM)=358.422 E(CDIH)=2.996 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 | ------------------------------------------------------------------------------- NBONDS: found 563972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7293.292 E(kin)=5224.562 temperature=299.103 | | Etotal =-12517.854 grad(E)=28.301 E(BOND)=1923.530 E(ANGL)=1431.506 | | E(DIHE)=836.663 E(IMPR)=121.313 E(VDW )=954.817 E(ELEC)=-19181.156 | | E(HARM)=1320.625 E(CDIH)=11.796 E(NCS )=0.000 E(NOE )=63.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7351.032 E(kin)=5235.682 temperature=299.740 | | Etotal =-12586.715 grad(E)=28.553 E(BOND)=1947.818 E(ANGL)=1389.788 | | E(DIHE)=832.189 E(IMPR)=121.277 E(VDW )=1020.019 E(ELEC)=-19271.141 | | E(HARM)=1299.226 E(CDIH)=8.078 E(NCS )=0.000 E(NOE )=66.031 | | 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)=33.065 E(kin)=99.353 temperature=5.688 | | Etotal =104.185 grad(E)=0.743 E(BOND)=73.387 E(ANGL)=55.574 | | E(DIHE)=3.651 E(IMPR)=4.072 E(VDW )=73.423 E(ELEC)=95.308 | | E(HARM)=16.659 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=9.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7659.585 E(kin)=5090.888 temperature=291.451 | | Etotal =-12750.473 grad(E)=28.153 E(BOND)=1906.350 E(ANGL)=1367.650 | | E(DIHE)=837.933 E(IMPR)=120.670 E(VDW )=1008.562 E(ELEC)=-19323.255 | | E(HARM)=1258.007 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=64.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=745.175 E(kin)=275.793 temperature=15.789 | | Etotal =555.832 grad(E)=1.321 E(BOND)=127.604 E(ANGL)=97.955 | | E(DIHE)=7.428 E(IMPR)=6.623 E(VDW )=86.575 E(ELEC)=161.699 | | E(HARM)=294.255 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=7.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7428.022 E(kin)=5422.955 temperature=310.461 | | Etotal =-12850.978 grad(E)=27.672 E(BOND)=1872.729 E(ANGL)=1291.871 | | E(DIHE)=851.183 E(IMPR)=114.559 E(VDW )=1034.192 E(ELEC)=-19351.359 | | E(HARM)=1262.014 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=62.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7306.816 E(kin)=5268.069 temperature=301.594 | | Etotal =-12574.885 grad(E)=28.635 E(BOND)=1950.833 E(ANGL)=1406.404 | | E(DIHE)=842.586 E(IMPR)=117.985 E(VDW )=973.269 E(ELEC)=-19269.375 | | E(HARM)=1330.061 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=63.418 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.023 E(kin)=78.420 temperature=4.490 | | Etotal =107.470 grad(E)=0.516 E(BOND)=57.422 E(ANGL)=48.851 | | E(DIHE)=6.199 E(IMPR)=3.799 E(VDW )=22.842 E(ELEC)=57.043 | | E(HARM)=42.485 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7571.393 E(kin)=5135.183 temperature=293.987 | | Etotal =-12706.576 grad(E)=28.274 E(BOND)=1917.471 E(ANGL)=1377.339 | | E(DIHE)=839.096 E(IMPR)=119.999 E(VDW )=999.739 E(ELEC)=-19309.785 | | E(HARM)=1276.021 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=64.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=663.722 E(kin)=253.909 temperature=14.536 | | Etotal =490.286 grad(E)=1.191 E(BOND)=115.790 E(ANGL)=89.859 | | E(DIHE)=7.419 E(IMPR)=6.153 E(VDW )=77.366 E(ELEC)=144.802 | | E(HARM)=257.613 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=6.496 | | 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] : 2.17154 1.87295 36.48566 velocity [A/ps] : 0.01508 0.04278 -0.00174 ang. mom. [amu A/ps] : -87360.94042 -97065.77626 56880.52000 kin. ener. [Kcal/mol] : 0.72157 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17154 1.87295 36.48566 velocity [A/ps] : 0.02969 -0.03038 0.00202 ang. mom. [amu A/ps] : -22928.96394 -69364.38989-198173.38489 kin. ener. [Kcal/mol] : 0.63331 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17154 1.87295 36.48566 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7107.479 E(kin)=7005.512 temperature=401.062 | | Etotal =-14112.991 grad(E)=27.130 E(BOND)=1872.729 E(ANGL)=1291.871 | | E(DIHE)=851.183 E(IMPR)=114.559 E(VDW )=1034.192 E(ELEC)=-19351.359 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=62.126 | | 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 563708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3681.038 E(kin)=6731.219 temperature=385.359 | | Etotal =-10412.257 grad(E)=34.128 E(BOND)=2653.527 E(ANGL)=1867.465 | | E(DIHE)=852.123 E(IMPR)=147.327 E(VDW )=792.159 E(ELEC)=-18701.393 | | E(HARM)=1899.379 E(CDIH)=12.435 E(NCS )=0.000 E(NOE )=64.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5170.221 E(kin)=6421.456 temperature=367.625 | | Etotal =-11591.677 grad(E)=31.997 E(BOND)=2354.384 E(ANGL)=1680.568 | | E(DIHE)=851.434 E(IMPR)=128.045 E(VDW )=946.757 E(ELEC)=-19045.753 | | E(HARM)=1417.362 E(CDIH)=11.878 E(NCS )=0.000 E(NOE )=63.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1129.262 E(kin)=251.153 temperature=14.378 | | Etotal =1011.416 grad(E)=1.577 E(BOND)=181.123 E(ANGL)=133.636 | | E(DIHE)=1.646 E(IMPR)=8.307 E(VDW )=113.828 E(ELEC)=238.704 | | E(HARM)=625.588 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3651.796 E(kin)=6948.260 temperature=397.784 | | Etotal =-10600.055 grad(E)=34.736 E(BOND)=2674.148 E(ANGL)=1908.659 | | E(DIHE)=839.805 E(IMPR)=137.378 E(VDW )=1011.851 E(ELEC)=-18971.690 | | E(HARM)=1716.468 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=68.894 | | 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)=-3600.726 E(kin)=6990.463 temperature=400.200 | | Etotal =-10591.190 grad(E)=33.907 E(BOND)=2589.714 E(ANGL)=1847.852 | | E(DIHE)=852.828 E(IMPR)=136.510 E(VDW )=907.482 E(ELEC)=-18737.087 | | E(HARM)=1727.393 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=71.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.074 E(kin)=102.279 temperature=5.855 | | Etotal =103.682 grad(E)=0.635 E(BOND)=82.282 E(ANGL)=69.637 | | E(DIHE)=4.539 E(IMPR)=5.250 E(VDW )=60.981 E(ELEC)=82.685 | | E(HARM)=52.023 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=4.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4385.474 E(kin)=6705.960 temperature=383.913 | | Etotal =-11091.433 grad(E)=32.952 E(BOND)=2472.049 E(ANGL)=1764.210 | | E(DIHE)=852.131 E(IMPR)=132.278 E(VDW )=927.120 E(ELEC)=-18891.420 | | E(HARM)=1572.377 E(CDIH)=12.404 E(NCS )=0.000 E(NOE )=67.418 | | 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 100 steps ----------------------- | E(kin)+E(total)=1119.763 E(kin)=343.091 temperature=19.642 | | Etotal =875.843 grad(E)=1.536 E(BOND)=183.393 E(ANGL)=135.461 | | E(DIHE)=3.485 E(IMPR)=8.136 E(VDW )=93.399 E(ELEC)=236.066 | | E(HARM)=470.174 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=5.328 | | 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 564404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3728.255 E(kin)=6876.466 temperature=393.674 | | Etotal =-10604.721 grad(E)=34.091 E(BOND)=2614.455 E(ANGL)=1854.195 | | E(DIHE)=845.472 E(IMPR)=128.487 E(VDW )=917.840 E(ELEC)=-18741.234 | | E(HARM)=1693.486 E(CDIH)=11.753 E(NCS )=0.000 E(NOE )=70.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3725.653 E(kin)=6996.392 temperature=400.540 | | Etotal =-10722.046 grad(E)=33.677 E(BOND)=2572.392 E(ANGL)=1812.044 | | E(DIHE)=845.256 E(IMPR)=134.856 E(VDW )=1019.491 E(ELEC)=-18863.120 | | E(HARM)=1671.489 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=70.474 | | 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)=37.910 E(kin)=108.804 temperature=6.229 | | Etotal =109.600 grad(E)=0.744 E(BOND)=71.400 E(ANGL)=73.700 | | E(DIHE)=3.158 E(IMPR)=3.558 E(VDW )=52.195 E(ELEC)=69.628 | | E(HARM)=29.299 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=2.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4165.534 E(kin)=6802.771 temperature=389.455 | | Etotal =-10968.304 grad(E)=33.193 E(BOND)=2505.497 E(ANGL)=1780.155 | | E(DIHE)=849.840 E(IMPR)=133.137 E(VDW )=957.910 E(ELEC)=-18881.987 | | E(HARM)=1605.415 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=68.437 | | 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)=965.991 E(kin)=318.065 temperature=18.209 | | Etotal =738.733 grad(E)=1.369 E(BOND)=162.354 E(ANGL)=120.633 | | E(DIHE)=4.682 E(IMPR)=7.059 E(VDW )=92.843 E(ELEC)=197.346 | | E(HARM)=387.098 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=4.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3901.852 E(kin)=7182.050 temperature=411.169 | | Etotal =-11083.901 grad(E)=32.246 E(BOND)=2440.089 E(ANGL)=1656.150 | | E(DIHE)=846.287 E(IMPR)=127.974 E(VDW )=970.895 E(ELEC)=-18831.593 | | E(HARM)=1622.153 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=73.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3768.400 E(kin)=7021.727 temperature=401.990 | | Etotal =-10790.127 grad(E)=33.610 E(BOND)=2563.916 E(ANGL)=1799.588 | | E(DIHE)=845.793 E(IMPR)=128.233 E(VDW )=908.122 E(ELEC)=-18786.086 | | E(HARM)=1668.462 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=69.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.600 E(kin)=97.654 temperature=5.591 | | Etotal =123.976 grad(E)=0.778 E(BOND)=69.979 E(ANGL)=71.021 | | E(DIHE)=3.117 E(IMPR)=3.129 E(VDW )=21.066 E(ELEC)=55.957 | | E(HARM)=49.786 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=5.195 | | 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)=-4066.250 E(kin)=6857.510 temperature=392.589 | | Etotal =-10923.760 grad(E)=33.298 E(BOND)=2520.101 E(ANGL)=1785.013 | | E(DIHE)=848.828 E(IMPR)=131.911 E(VDW )=945.463 E(ELEC)=-18858.012 | | E(HARM)=1621.177 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=68.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=854.516 E(kin)=295.376 temperature=16.910 | | Etotal =647.371 grad(E)=1.261 E(BOND)=147.083 E(ANGL)=110.662 | | E(DIHE)=4.684 E(IMPR)=6.658 E(VDW )=83.908 E(ELEC)=178.090 | | E(HARM)=337.266 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=4.882 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17279 1.87144 36.48690 velocity [A/ps] : 0.01089 0.01036 0.00815 ang. mom. [amu A/ps] :-168410.02653 204822.70647 -82375.64315 kin. ener. [Kcal/mol] : 0.10234 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17279 1.87144 36.48690 velocity [A/ps] : -0.04034 -0.01422 0.01741 ang. mom. [amu A/ps] :-498809.00640-126968.61862 47245.62483 kin. ener. [Kcal/mol] : 0.74674 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17279 1.87144 36.48690 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4028.384 E(kin)=8677.670 temperature=496.792 | | Etotal =-12706.054 grad(E)=31.706 E(BOND)=2440.089 E(ANGL)=1656.150 | | E(DIHE)=846.287 E(IMPR)=127.974 E(VDW )=970.895 E(ELEC)=-18831.593 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=73.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=17.336 E(kin)=8493.642 temperature=486.257 | | Etotal =-8476.306 grad(E)=38.197 E(BOND)=3294.028 E(ANGL)=2263.790 | | E(DIHE)=844.584 E(IMPR)=151.546 E(VDW )=725.505 E(ELEC)=-18230.247 | | E(HARM)=2380.598 E(CDIH)=15.524 E(NCS )=0.000 E(NOE )=78.366 | | 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)=-1806.044 E(kin)=8067.670 temperature=461.870 | | Etotal =-9873.714 grad(E)=36.124 E(BOND)=2927.077 E(ANGL)=2060.569 | | E(DIHE)=845.128 E(IMPR)=137.202 E(VDW )=895.248 E(ELEC)=-18586.223 | | E(HARM)=1759.105 E(CDIH)=14.439 E(NCS )=0.000 E(NOE )=73.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1349.230 E(kin)=290.684 temperature=16.642 | | Etotal =1245.952 grad(E)=1.756 E(BOND)=210.308 E(ANGL)=169.524 | | E(DIHE)=5.429 E(IMPR)=11.166 E(VDW )=123.617 E(ELEC)=237.927 | | E(HARM)=813.560 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=4.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-113.851 E(kin)=8626.762 temperature=493.878 | | Etotal =-8740.612 grad(E)=39.029 E(BOND)=3299.977 E(ANGL)=2366.419 | | E(DIHE)=846.450 E(IMPR)=154.344 E(VDW )=935.077 E(ELEC)=-18504.905 | | E(HARM)=2071.664 E(CDIH)=17.828 E(NCS )=0.000 E(NOE )=72.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21.144 E(kin)=8762.196 temperature=501.631 | | Etotal =-8783.340 grad(E)=38.082 E(BOND)=3203.357 E(ANGL)=2270.898 | | E(DIHE)=847.204 E(IMPR)=154.944 E(VDW )=841.490 E(ELEC)=-18290.719 | | E(HARM)=2093.306 E(CDIH)=16.333 E(NCS )=0.000 E(NOE )=79.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.734 E(kin)=105.101 temperature=6.017 | | Etotal =131.788 grad(E)=0.607 E(BOND)=90.221 E(ANGL)=78.443 | | E(DIHE)=4.551 E(IMPR)=7.392 E(VDW )=68.412 E(ELEC)=96.647 | | E(HARM)=103.076 E(CDIH)=2.593 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)=-913.594 E(kin)=8414.933 temperature=481.751 | | Etotal =-9328.527 grad(E)=37.103 E(BOND)=3065.217 E(ANGL)=2165.734 | | E(DIHE)=846.166 E(IMPR)=146.073 E(VDW )=868.369 E(ELEC)=-18438.471 | | E(HARM)=1926.206 E(CDIH)=15.386 E(NCS )=0.000 E(NOE )=76.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1307.740 E(kin)=410.321 temperature=23.491 | | Etotal =1040.246 grad(E)=1.639 E(BOND)=212.761 E(ANGL)=168.836 | | E(DIHE)=5.116 E(IMPR)=12.975 E(VDW )=103.457 E(ELEC)=234.106 | | E(HARM)=603.469 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=5.974 | | 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 564802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-146.869 E(kin)=8763.192 temperature=501.688 | | Etotal =-8910.062 grad(E)=37.866 E(BOND)=3129.665 E(ANGL)=2268.369 | | E(DIHE)=862.137 E(IMPR)=132.221 E(VDW )=869.230 E(ELEC)=-18257.752 | | E(HARM)=2004.826 E(CDIH)=14.671 E(NCS )=0.000 E(NOE )=66.571 | | 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)=-183.351 E(kin)=8739.969 temperature=500.359 | | Etotal =-8923.320 grad(E)=37.942 E(BOND)=3162.883 E(ANGL)=2250.202 | | E(DIHE)=855.640 E(IMPR)=140.996 E(VDW )=939.982 E(ELEC)=-18422.739 | | E(HARM)=2063.386 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=71.261 | | 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)=38.974 E(kin)=88.199 temperature=5.049 | | Etotal =90.677 grad(E)=0.543 E(BOND)=72.090 E(ANGL)=66.059 | | E(DIHE)=3.636 E(IMPR)=5.707 E(VDW )=20.224 E(ELEC)=74.519 | | E(HARM)=26.596 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=5.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-670.180 E(kin)=8523.279 temperature=487.953 | | Etotal =-9193.458 grad(E)=37.383 E(BOND)=3097.772 E(ANGL)=2193.890 | | E(DIHE)=849.324 E(IMPR)=144.381 E(VDW )=892.240 E(ELEC)=-18433.227 | | E(HARM)=1971.932 E(CDIH)=15.281 E(NCS )=0.000 E(NOE )=74.948 | | 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 150 steps ----------------------- | E(kin)+E(total)=1122.110 E(kin)=371.904 temperature=21.291 | | Etotal =872.144 grad(E)=1.430 E(BOND)=184.473 E(ANGL)=148.471 | | E(DIHE)=6.465 E(IMPR)=11.350 E(VDW )=91.714 E(ELEC)=196.069 | | E(HARM)=497.193 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=6.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-139.304 E(kin)=8905.709 temperature=509.847 | | Etotal =-9045.013 grad(E)=36.864 E(BOND)=3036.181 E(ANGL)=2141.256 | | E(DIHE)=873.101 E(IMPR)=145.419 E(VDW )=918.405 E(ELEC)=-18262.881 | | E(HARM)=2010.890 E(CDIH)=17.548 E(NCS )=0.000 E(NOE )=75.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-97.925 E(kin)=8734.999 temperature=500.074 | | Etotal =-8832.924 grad(E)=37.945 E(BOND)=3165.428 E(ANGL)=2221.747 | | E(DIHE)=862.463 E(IMPR)=141.413 E(VDW )=877.579 E(ELEC)=-18247.161 | | E(HARM)=2052.914 E(CDIH)=16.517 E(NCS )=0.000 E(NOE )=76.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.430 E(kin)=98.598 temperature=5.645 | | Etotal =107.859 grad(E)=0.566 E(BOND)=89.454 E(ANGL)=55.882 | | E(DIHE)=5.701 E(IMPR)=6.876 E(VDW )=16.147 E(ELEC)=66.563 | | E(HARM)=38.195 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=8.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-527.116 E(kin)=8576.209 temperature=490.983 | | Etotal =-9103.325 grad(E)=37.523 E(BOND)=3114.686 E(ANGL)=2200.854 | | E(DIHE)=852.609 E(IMPR)=143.639 E(VDW )=888.575 E(ELEC)=-18386.710 | | E(HARM)=1992.178 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=75.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1003.187 E(kin)=338.482 temperature=19.378 | | Etotal =773.148 grad(E)=1.294 E(BOND)=168.468 E(ANGL)=132.133 | | E(DIHE)=8.476 E(IMPR)=10.492 E(VDW )=80.088 E(ELEC)=190.870 | | E(HARM)=432.429 E(CDIH)=3.765 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.02754 0.01286 -0.04469 ang. mom. [amu A/ps] :-185756.15851 144425.90836 -50367.36251 kin. ener. [Kcal/mol] : 1.02267 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.01158 0.02190 -0.05141 ang. mom. [amu A/ps] :-162365.10571 202913.86144 265240.38046 kin. ener. [Kcal/mol] : 1.14026 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 563489 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)=-522.643 E(kin)=8787.057 temperature=503.054 | | Etotal =-9309.701 grad(E)=36.389 E(BOND)=3036.181 E(ANGL)=2141.256 | | E(DIHE)=2619.304 E(IMPR)=145.419 E(VDW )=918.405 E(ELEC)=-18262.881 | | E(HARM)=0.000 E(CDIH)=17.548 E(NCS )=0.000 E(NOE )=75.068 | | 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 563812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-652.959 E(kin)=8789.370 temperature=503.187 | | Etotal =-9442.329 grad(E)=36.189 E(BOND)=2926.402 E(ANGL)=2437.157 | | E(DIHE)=2151.399 E(IMPR)=172.698 E(VDW )=718.225 E(ELEC)=-17949.434 | | E(HARM)=0.000 E(CDIH)=14.067 E(NCS )=0.000 E(NOE )=87.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-515.764 E(kin)=8749.168 temperature=500.885 | | Etotal =-9264.933 grad(E)=36.681 E(BOND)=2978.648 E(ANGL)=2354.041 | | E(DIHE)=2340.361 E(IMPR)=167.053 E(VDW )=927.972 E(ELEC)=-18136.861 | | E(HARM)=0.000 E(CDIH)=19.937 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.380 E(kin)=98.468 temperature=5.637 | | Etotal =125.151 grad(E)=0.398 E(BOND)=61.432 E(ANGL)=71.123 | | E(DIHE)=124.691 E(IMPR)=8.234 E(VDW )=84.852 E(ELEC)=111.393 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=8.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-882.526 E(kin)=8703.921 temperature=498.295 | | Etotal =-9586.447 grad(E)=36.597 E(BOND)=2880.936 E(ANGL)=2464.852 | | E(DIHE)=2055.204 E(IMPR)=182.700 E(VDW )=527.338 E(ELEC)=-17802.451 | | E(HARM)=0.000 E(CDIH)=22.326 E(NCS )=0.000 E(NOE )=82.647 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-816.736 E(kin)=8762.004 temperature=501.620 | | Etotal =-9578.740 grad(E)=36.383 E(BOND)=2923.593 E(ANGL)=2402.217 | | E(DIHE)=2084.128 E(IMPR)=179.415 E(VDW )=569.137 E(ELEC)=-17847.754 | | E(HARM)=0.000 E(CDIH)=17.591 E(NCS )=0.000 E(NOE )=92.933 | | 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)=84.045 E(kin)=66.336 temperature=3.798 | | Etotal =86.921 grad(E)=0.270 E(BOND)=50.928 E(ANGL)=40.940 | | E(DIHE)=30.199 E(IMPR)=9.707 E(VDW )=51.392 E(ELEC)=48.039 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=7.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-666.250 E(kin)=8755.586 temperature=501.253 | | Etotal =-9421.836 grad(E)=36.532 E(BOND)=2951.120 E(ANGL)=2378.129 | | E(DIHE)=2212.245 E(IMPR)=173.234 E(VDW )=748.555 E(ELEC)=-17992.307 | | E(HARM)=0.000 E(CDIH)=18.764 E(NCS )=0.000 E(NOE )=88.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.129 E(kin)=84.198 temperature=4.820 | | Etotal =190.336 grad(E)=0.371 E(BOND)=62.782 E(ANGL)=62.830 | | E(DIHE)=156.983 E(IMPR)=10.918 E(VDW )=192.643 E(ELEC)=168.089 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=9.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1275.462 E(kin)=8755.881 temperature=501.270 | | Etotal =-10031.342 grad(E)=36.324 E(BOND)=2791.516 E(ANGL)=2446.516 | | E(DIHE)=1970.059 E(IMPR)=186.038 E(VDW )=639.670 E(ELEC)=-18213.961 | | E(HARM)=0.000 E(CDIH)=29.226 E(NCS )=0.000 E(NOE )=119.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1085.549 E(kin)=8785.298 temperature=502.954 | | Etotal =-9870.847 grad(E)=36.095 E(BOND)=2877.005 E(ANGL)=2430.446 | | E(DIHE)=2021.458 E(IMPR)=193.497 E(VDW )=571.385 E(ELEC)=-18097.218 | | E(HARM)=0.000 E(CDIH)=18.338 E(NCS )=0.000 E(NOE )=114.244 | | 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)=152.232 E(kin)=63.891 temperature=3.658 | | Etotal =161.955 grad(E)=0.306 E(BOND)=58.962 E(ANGL)=32.909 | | E(DIHE)=30.794 E(IMPR)=4.853 E(VDW )=34.064 E(ELEC)=146.947 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=8.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-806.016 E(kin)=8765.490 temperature=501.820 | | Etotal =-9571.506 grad(E)=36.387 E(BOND)=2926.415 E(ANGL)=2395.568 | | E(DIHE)=2148.649 E(IMPR)=179.988 E(VDW )=689.498 E(ELEC)=-18027.278 | | E(HARM)=0.000 E(CDIH)=18.622 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 150 steps ----------------------- | E(kin)+E(total)=257.080 E(kin)=79.266 temperature=4.538 | | Etotal =278.742 grad(E)=0.407 E(BOND)=70.762 E(ANGL)=60.008 | | E(DIHE)=157.588 E(IMPR)=13.363 E(VDW )=179.173 E(ELEC)=168.759 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=15.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1637.058 E(kin)=8759.259 temperature=501.463 | | Etotal =-10396.316 grad(E)=35.761 E(BOND)=2749.891 E(ANGL)=2435.683 | | E(DIHE)=1953.917 E(IMPR)=189.816 E(VDW )=680.386 E(ELEC)=-18543.559 | | E(HARM)=0.000 E(CDIH)=16.724 E(NCS )=0.000 E(NOE )=120.826 | | 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)=-1465.359 E(kin)=8776.382 temperature=502.443 | | Etotal =-10241.741 grad(E)=35.795 E(BOND)=2841.949 E(ANGL)=2440.102 | | E(DIHE)=1958.506 E(IMPR)=196.900 E(VDW )=627.735 E(ELEC)=-18445.151 | | E(HARM)=0.000 E(CDIH)=18.981 E(NCS )=0.000 E(NOE )=119.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.244 E(kin)=55.053 temperature=3.152 | | Etotal =132.931 grad(E)=0.345 E(BOND)=45.315 E(ANGL)=41.141 | | E(DIHE)=13.679 E(IMPR)=5.753 E(VDW )=24.274 E(ELEC)=108.053 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=6.872 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-970.852 E(kin)=8768.213 temperature=501.976 | | Etotal =-9739.065 grad(E)=36.239 E(BOND)=2905.299 E(ANGL)=2406.701 | | E(DIHE)=2101.113 E(IMPR)=184.216 E(VDW )=674.057 E(ELEC)=-18131.746 | | E(HARM)=0.000 E(CDIH)=18.712 E(NCS )=0.000 E(NOE )=102.582 | | 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)=367.090 E(kin)=74.110 temperature=4.243 | | Etotal =383.299 grad(E)=0.469 E(BOND)=74.877 E(ANGL)=59.124 | | E(DIHE)=159.534 E(IMPR)=13.994 E(VDW )=157.923 E(ELEC)=238.788 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=16.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1778.600 E(kin)=8815.063 temperature=504.658 | | Etotal =-10593.662 grad(E)=34.906 E(BOND)=2729.248 E(ANGL)=2410.153 | | E(DIHE)=1922.765 E(IMPR)=197.940 E(VDW )=624.271 E(ELEC)=-18618.221 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=122.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1686.093 E(kin)=8750.590 temperature=500.967 | | Etotal =-10436.684 grad(E)=35.588 E(BOND)=2807.198 E(ANGL)=2426.179 | | E(DIHE)=1929.317 E(IMPR)=201.727 E(VDW )=657.720 E(ELEC)=-18601.018 | | E(HARM)=0.000 E(CDIH)=19.454 E(NCS )=0.000 E(NOE )=122.741 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.331 E(kin)=66.891 temperature=3.829 | | Etotal =83.256 grad(E)=0.340 E(BOND)=52.285 E(ANGL)=45.680 | | E(DIHE)=10.610 E(IMPR)=4.198 E(VDW )=26.559 E(ELEC)=64.298 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=6.690 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1113.900 E(kin)=8764.689 temperature=501.774 | | Etotal =-9878.589 grad(E)=36.109 E(BOND)=2885.679 E(ANGL)=2410.597 | | E(DIHE)=2066.754 E(IMPR)=187.718 E(VDW )=670.790 E(ELEC)=-18225.600 | | E(HARM)=0.000 E(CDIH)=18.860 E(NCS )=0.000 E(NOE )=106.614 | | 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 250 steps ----------------------- | E(kin)+E(total)=435.987 E(kin)=73.064 temperature=4.183 | | Etotal =443.608 grad(E)=0.516 E(BOND)=81.066 E(ANGL)=57.224 | | E(DIHE)=158.448 E(IMPR)=14.465 E(VDW )=141.900 E(ELEC)=285.792 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=17.204 | | 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 592547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1869.200 E(kin)=8778.351 temperature=502.556 | | Etotal =-10647.550 grad(E)=35.054 E(BOND)=2756.023 E(ANGL)=2413.416 | | E(DIHE)=1920.368 E(IMPR)=205.299 E(VDW )=767.647 E(ELEC)=-18851.529 | | E(HARM)=0.000 E(CDIH)=22.379 E(NCS )=0.000 E(NOE )=118.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1811.111 E(kin)=8744.339 temperature=500.609 | | Etotal =-10555.449 grad(E)=35.472 E(BOND)=2798.723 E(ANGL)=2451.633 | | E(DIHE)=1922.329 E(IMPR)=199.834 E(VDW )=691.553 E(ELEC)=-18750.558 | | E(HARM)=0.000 E(CDIH)=22.409 E(NCS )=0.000 E(NOE )=108.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.940 E(kin)=50.410 temperature=2.886 | | Etotal =63.024 grad(E)=0.283 E(BOND)=48.759 E(ANGL)=40.642 | | E(DIHE)=4.822 E(IMPR)=3.158 E(VDW )=39.062 E(ELEC)=77.846 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=11.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1230.102 E(kin)=8761.297 temperature=501.580 | | Etotal =-9991.399 grad(E)=36.002 E(BOND)=2871.186 E(ANGL)=2417.436 | | E(DIHE)=2042.683 E(IMPR)=189.738 E(VDW )=674.250 E(ELEC)=-18313.093 | | E(HARM)=0.000 E(CDIH)=19.452 E(NCS )=0.000 E(NOE )=106.950 | | 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 300 steps ----------------------- | E(kin)+E(total)=475.561 E(kin)=70.212 temperature=4.020 | | Etotal =477.790 grad(E)=0.540 E(BOND)=83.204 E(ANGL)=56.903 | | E(DIHE)=154.345 E(IMPR)=14.015 E(VDW )=130.744 E(ELEC)=327.642 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=16.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1927.509 E(kin)=8724.889 temperature=499.495 | | Etotal =-10652.398 grad(E)=35.219 E(BOND)=2810.378 E(ANGL)=2395.775 | | E(DIHE)=1925.919 E(IMPR)=202.124 E(VDW )=741.933 E(ELEC)=-18874.749 | | E(HARM)=0.000 E(CDIH)=15.900 E(NCS )=0.000 E(NOE )=130.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.503 E(kin)=8740.632 temperature=500.397 | | Etotal =-10639.135 grad(E)=35.364 E(BOND)=2789.653 E(ANGL)=2398.539 | | E(DIHE)=1940.213 E(IMPR)=202.148 E(VDW )=753.479 E(ELEC)=-18868.544 | | E(HARM)=0.000 E(CDIH)=24.865 E(NCS )=0.000 E(NOE )=120.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.955 E(kin)=57.359 temperature=3.284 | | Etotal =76.490 grad(E)=0.288 E(BOND)=37.142 E(ANGL)=43.342 | | E(DIHE)=8.683 E(IMPR)=3.974 E(VDW )=27.251 E(ELEC)=53.908 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=10.705 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1325.588 E(kin)=8758.345 temperature=501.411 | | Etotal =-10083.933 grad(E)=35.911 E(BOND)=2859.538 E(ANGL)=2414.737 | | E(DIHE)=2028.044 E(IMPR)=191.511 E(VDW )=685.569 E(ELEC)=-18392.444 | | E(HARM)=0.000 E(CDIH)=20.225 E(NCS )=0.000 E(NOE )=108.887 | | 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 350 steps ----------------------- | E(kin)+E(total)=499.001 E(kin)=68.904 temperature=3.945 | | Etotal =497.877 grad(E)=0.558 E(BOND)=83.336 E(ANGL)=55.565 | | E(DIHE)=147.362 E(IMPR)=13.765 E(VDW )=124.606 E(ELEC)=360.843 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=16.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1873.200 E(kin)=8755.658 temperature=501.257 | | Etotal =-10628.858 grad(E)=35.363 E(BOND)=2797.174 E(ANGL)=2471.959 | | E(DIHE)=1908.266 E(IMPR)=199.849 E(VDW )=642.121 E(ELEC)=-18776.845 | | E(HARM)=0.000 E(CDIH)=19.553 E(NCS )=0.000 E(NOE )=109.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.437 E(kin)=8728.704 temperature=499.714 | | Etotal =-10627.141 grad(E)=35.261 E(BOND)=2766.016 E(ANGL)=2442.251 | | E(DIHE)=1911.784 E(IMPR)=199.182 E(VDW )=690.210 E(ELEC)=-18765.908 | | E(HARM)=0.000 E(CDIH)=25.726 E(NCS )=0.000 E(NOE )=103.597 | | 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)=53.220 E(kin)=55.928 temperature=3.202 | | Etotal =72.569 grad(E)=0.227 E(BOND)=40.334 E(ANGL)=56.155 | | E(DIHE)=8.679 E(IMPR)=7.775 E(VDW )=47.295 E(ELEC)=75.573 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=7.929 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1397.194 E(kin)=8754.640 temperature=501.199 | | Etotal =-10151.834 grad(E)=35.830 E(BOND)=2847.848 E(ANGL)=2418.176 | | E(DIHE)=2013.512 E(IMPR)=192.470 E(VDW )=686.149 E(ELEC)=-18439.127 | | E(HARM)=0.000 E(CDIH)=20.913 E(NCS )=0.000 E(NOE )=108.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=504.106 E(kin)=68.128 temperature=3.900 | | Etotal =499.829 grad(E)=0.570 E(BOND)=85.070 E(ANGL)=56.379 | | E(DIHE)=143.140 E(IMPR)=13.408 E(VDW )=117.761 E(ELEC)=360.417 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=15.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2123.700 E(kin)=8767.617 temperature=501.941 | | Etotal =-10891.317 grad(E)=35.137 E(BOND)=2745.875 E(ANGL)=2413.213 | | E(DIHE)=1891.863 E(IMPR)=184.938 E(VDW )=707.924 E(ELEC)=-18980.140 | | E(HARM)=0.000 E(CDIH)=25.549 E(NCS )=0.000 E(NOE )=119.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.152 E(kin)=8765.189 temperature=501.802 | | Etotal =-10776.341 grad(E)=35.192 E(BOND)=2753.459 E(ANGL)=2456.489 | | E(DIHE)=1904.108 E(IMPR)=192.975 E(VDW )=639.476 E(ELEC)=-18855.700 | | E(HARM)=0.000 E(CDIH)=24.417 E(NCS )=0.000 E(NOE )=108.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.039 E(kin)=39.325 temperature=2.251 | | Etotal =81.577 grad(E)=0.156 E(BOND)=39.669 E(ANGL)=38.470 | | E(DIHE)=6.339 E(IMPR)=9.865 E(VDW )=21.555 E(ELEC)=52.918 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=6.641 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1465.412 E(kin)=8755.812 temperature=501.266 | | Etotal =-10221.223 grad(E)=35.759 E(BOND)=2837.360 E(ANGL)=2422.433 | | E(DIHE)=2001.356 E(IMPR)=192.526 E(VDW )=680.963 E(ELEC)=-18485.412 | | E(HARM)=0.000 E(CDIH)=21.302 E(NCS )=0.000 E(NOE )=108.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=513.591 E(kin)=65.639 temperature=3.758 | | Etotal =511.203 grad(E)=0.576 E(BOND)=86.530 E(ANGL)=55.989 | | E(DIHE)=139.280 E(IMPR)=13.063 E(VDW )=112.221 E(ELEC)=364.578 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=14.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2371.692 E(kin)=8726.825 temperature=499.606 | | Etotal =-11098.517 grad(E)=34.969 E(BOND)=2757.366 E(ANGL)=2407.329 | | E(DIHE)=1907.005 E(IMPR)=194.897 E(VDW )=615.444 E(ELEC)=-19098.748 | | E(HARM)=0.000 E(CDIH)=20.023 E(NCS )=0.000 E(NOE )=98.166 | | 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)=-2239.984 E(kin)=8763.216 temperature=501.690 | | Etotal =-11003.200 grad(E)=34.988 E(BOND)=2738.045 E(ANGL)=2414.150 | | E(DIHE)=1890.060 E(IMPR)=196.385 E(VDW )=686.927 E(ELEC)=-19057.049 | | E(HARM)=0.000 E(CDIH)=22.417 E(NCS )=0.000 E(NOE )=105.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.363 E(kin)=34.534 temperature=1.977 | | Etotal =87.674 grad(E)=0.189 E(BOND)=47.511 E(ANGL)=20.469 | | E(DIHE)=9.484 E(IMPR)=6.190 E(VDW )=46.311 E(ELEC)=36.312 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=5.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1542.869 E(kin)=8756.552 temperature=501.308 | | Etotal =-10299.421 grad(E)=35.682 E(BOND)=2827.429 E(ANGL)=2421.605 | | E(DIHE)=1990.226 E(IMPR)=192.912 E(VDW )=681.559 E(ELEC)=-18542.576 | | E(HARM)=0.000 E(CDIH)=21.413 E(NCS )=0.000 E(NOE )=108.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=540.364 E(kin)=63.260 temperature=3.622 | | Etotal =539.443 grad(E)=0.597 E(BOND)=88.613 E(ANGL)=53.567 | | E(DIHE)=136.319 E(IMPR)=12.600 E(VDW )=107.480 E(ELEC)=386.221 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=14.311 | | 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 638268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2292.057 E(kin)=8689.655 temperature=497.478 | | Etotal =-10981.712 grad(E)=35.330 E(BOND)=2761.469 E(ANGL)=2384.171 | | E(DIHE)=1902.312 E(IMPR)=189.794 E(VDW )=590.108 E(ELEC)=-18935.798 | | E(HARM)=0.000 E(CDIH)=21.691 E(NCS )=0.000 E(NOE )=104.540 | | 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)=-2283.531 E(kin)=8723.395 temperature=499.410 | | Etotal =-11006.926 grad(E)=34.990 E(BOND)=2727.376 E(ANGL)=2432.396 | | E(DIHE)=1900.433 E(IMPR)=192.722 E(VDW )=553.102 E(ELEC)=-18938.213 | | E(HARM)=0.000 E(CDIH)=21.303 E(NCS )=0.000 E(NOE )=103.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.330 E(kin)=48.838 temperature=2.796 | | Etotal =54.719 grad(E)=0.201 E(BOND)=36.486 E(ANGL)=27.807 | | E(DIHE)=14.821 E(IMPR)=4.641 E(VDW )=36.528 E(ELEC)=79.141 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=7.719 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1610.202 E(kin)=8753.538 temperature=501.135 | | Etotal =-10363.740 grad(E)=35.619 E(BOND)=2818.333 E(ANGL)=2422.586 | | E(DIHE)=1982.063 E(IMPR)=192.894 E(VDW )=669.882 E(ELEC)=-18578.543 | | E(HARM)=0.000 E(CDIH)=21.403 E(NCS )=0.000 E(NOE )=107.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=557.656 E(kin)=62.815 temperature=3.596 | | Etotal =553.340 grad(E)=0.606 E(BOND)=89.926 E(ANGL)=51.850 | | E(DIHE)=132.589 E(IMPR)=12.095 E(VDW )=109.484 E(ELEC)=386.150 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=13.891 | | 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 646416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2285.319 E(kin)=8729.362 temperature=499.751 | | Etotal =-11014.681 grad(E)=35.179 E(BOND)=2717.580 E(ANGL)=2443.928 | | E(DIHE)=1914.773 E(IMPR)=195.356 E(VDW )=556.346 E(ELEC)=-18942.248 | | E(HARM)=0.000 E(CDIH)=26.972 E(NCS )=0.000 E(NOE )=72.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.389 E(kin)=8733.298 temperature=499.977 | | Etotal =-10974.687 grad(E)=35.084 E(BOND)=2735.703 E(ANGL)=2398.826 | | E(DIHE)=1898.940 E(IMPR)=194.206 E(VDW )=564.806 E(ELEC)=-18887.465 | | E(HARM)=0.000 E(CDIH)=19.189 E(NCS )=0.000 E(NOE )=101.108 | | 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)=56.738 E(kin)=57.945 temperature=3.317 | | Etotal =76.262 grad(E)=0.238 E(BOND)=42.661 E(ANGL)=31.010 | | E(DIHE)=9.002 E(IMPR)=4.167 E(VDW )=11.459 E(ELEC)=70.179 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=11.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1662.801 E(kin)=8751.851 temperature=501.039 | | Etotal =-10414.652 grad(E)=35.575 E(BOND)=2811.447 E(ANGL)=2420.606 | | E(DIHE)=1975.136 E(IMPR)=193.004 E(VDW )=661.125 E(ELEC)=-18604.287 | | E(HARM)=0.000 E(CDIH)=21.219 E(NCS )=0.000 E(NOE )=107.097 | | 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 600 steps ----------------------- | E(kin)+E(total)=561.932 E(kin)=62.674 temperature=3.588 | | Etotal =556.477 grad(E)=0.602 E(BOND)=89.922 E(ANGL)=50.869 | | E(DIHE)=129.033 E(IMPR)=11.648 E(VDW )=108.822 E(ELEC)=379.982 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=13.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2319.986 E(kin)=8774.789 temperature=502.352 | | Etotal =-11094.774 grad(E)=34.959 E(BOND)=2739.855 E(ANGL)=2402.656 | | E(DIHE)=1876.428 E(IMPR)=192.238 E(VDW )=575.579 E(ELEC)=-19001.574 | | E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=109.678 | | 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)=-2299.876 E(kin)=8739.082 temperature=500.308 | | Etotal =-11038.958 grad(E)=34.992 E(BOND)=2723.795 E(ANGL)=2404.350 | | E(DIHE)=1893.943 E(IMPR)=198.017 E(VDW )=589.451 E(ELEC)=-18970.783 | | E(HARM)=0.000 E(CDIH)=22.212 E(NCS )=0.000 E(NOE )=100.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.784 E(kin)=41.790 temperature=2.392 | | Etotal =43.261 grad(E)=0.220 E(BOND)=41.372 E(ANGL)=30.318 | | E(DIHE)=10.496 E(IMPR)=5.123 E(VDW )=25.835 E(ELEC)=31.588 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=12.485 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1711.806 E(kin)=8750.869 temperature=500.983 | | Etotal =-10462.675 grad(E)=35.530 E(BOND)=2804.705 E(ANGL)=2419.355 | | E(DIHE)=1968.891 E(IMPR)=193.389 E(VDW )=655.612 E(ELEC)=-18632.479 | | E(HARM)=0.000 E(CDIH)=21.295 E(NCS )=0.000 E(NOE )=106.556 | | 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 650 steps ----------------------- | E(kin)+E(total)=565.960 E(kin)=61.415 temperature=3.516 | | Etotal =560.059 grad(E)=0.602 E(BOND)=90.229 E(ANGL)=49.780 | | E(DIHE)=125.878 E(IMPR)=11.360 E(VDW )=106.524 E(ELEC)=378.013 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=13.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2328.154 E(kin)=8856.954 temperature=507.056 | | Etotal =-11185.108 grad(E)=34.545 E(BOND)=2691.423 E(ANGL)=2398.001 | | E(DIHE)=1924.814 E(IMPR)=191.860 E(VDW )=500.143 E(ELEC)=-18996.987 | | E(HARM)=0.000 E(CDIH)=17.200 E(NCS )=0.000 E(NOE )=88.439 | | 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)=-2366.513 E(kin)=8735.450 temperature=500.100 | | Etotal =-11101.963 grad(E)=34.961 E(BOND)=2722.726 E(ANGL)=2410.885 | | E(DIHE)=1904.791 E(IMPR)=189.818 E(VDW )=541.293 E(ELEC)=-18998.484 | | E(HARM)=0.000 E(CDIH)=20.478 E(NCS )=0.000 E(NOE )=106.531 | | 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)=25.592 E(kin)=49.215 temperature=2.818 | | Etotal =49.681 grad(E)=0.138 E(BOND)=39.501 E(ANGL)=43.678 | | E(DIHE)=13.782 E(IMPR)=5.480 E(VDW )=32.890 E(ELEC)=34.415 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=8.203 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1758.571 E(kin)=8749.768 temperature=500.920 | | Etotal =-10508.339 grad(E)=35.489 E(BOND)=2798.849 E(ANGL)=2418.750 | | E(DIHE)=1964.312 E(IMPR)=193.134 E(VDW )=647.446 E(ELEC)=-18658.622 | | E(HARM)=0.000 E(CDIH)=21.237 E(NCS )=0.000 E(NOE )=106.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=570.884 E(kin)=60.755 temperature=3.478 | | Etotal =564.397 grad(E)=0.600 E(BOND)=90.094 E(ANGL)=49.418 | | E(DIHE)=122.473 E(IMPR)=11.082 E(VDW )=107.149 E(ELEC)=376.373 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=13.552 | | 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 668626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2492.906 E(kin)=8758.726 temperature=501.432 | | Etotal =-11251.632 grad(E)=34.834 E(BOND)=2742.777 E(ANGL)=2329.887 | | E(DIHE)=1909.728 E(IMPR)=192.583 E(VDW )=627.706 E(ELEC)=-19166.803 | | E(HARM)=0.000 E(CDIH)=15.658 E(NCS )=0.000 E(NOE )=96.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2440.679 E(kin)=8752.106 temperature=501.053 | | Etotal =-11192.784 grad(E)=34.881 E(BOND)=2714.041 E(ANGL)=2417.214 | | E(DIHE)=1924.894 E(IMPR)=198.818 E(VDW )=547.533 E(ELEC)=-19119.050 | | E(HARM)=0.000 E(CDIH)=18.799 E(NCS )=0.000 E(NOE )=104.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.045 E(kin)=43.328 temperature=2.480 | | Etotal =59.416 grad(E)=0.213 E(BOND)=39.822 E(ANGL)=40.393 | | E(DIHE)=6.020 E(IMPR)=5.464 E(VDW )=43.183 E(ELEC)=44.298 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=9.018 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1804.045 E(kin)=8749.924 temperature=500.929 | | Etotal =-10553.969 grad(E)=35.449 E(BOND)=2793.195 E(ANGL)=2418.648 | | E(DIHE)=1961.684 E(IMPR)=193.513 E(VDW )=640.785 E(ELEC)=-18689.317 | | E(HARM)=0.000 E(CDIH)=21.074 E(NCS )=0.000 E(NOE )=106.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=577.338 E(kin)=59.754 temperature=3.421 | | Etotal =571.570 grad(E)=0.601 E(BOND)=90.161 E(ANGL)=48.869 | | E(DIHE)=118.738 E(IMPR)=10.892 E(VDW )=107.056 E(ELEC)=381.490 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=13.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2661.961 E(kin)=8707.978 temperature=498.527 | | Etotal =-11369.939 grad(E)=34.752 E(BOND)=2710.146 E(ANGL)=2373.605 | | E(DIHE)=1869.540 E(IMPR)=204.305 E(VDW )=679.380 E(ELEC)=-19317.901 | | E(HARM)=0.000 E(CDIH)=16.379 E(NCS )=0.000 E(NOE )=94.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.332 E(kin)=8754.073 temperature=501.166 | | Etotal =-11322.405 grad(E)=34.809 E(BOND)=2701.988 E(ANGL)=2357.085 | | E(DIHE)=1892.526 E(IMPR)=192.151 E(VDW )=624.395 E(ELEC)=-19205.954 | | E(HARM)=0.000 E(CDIH)=19.078 E(NCS )=0.000 E(NOE )=96.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.611 E(kin)=40.631 temperature=2.326 | | Etotal =66.368 grad(E)=0.217 E(BOND)=42.501 E(ANGL)=29.756 | | E(DIHE)=11.657 E(IMPR)=5.140 E(VDW )=35.597 E(ELEC)=67.921 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=8.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1851.813 E(kin)=8750.183 temperature=500.943 | | Etotal =-10601.996 grad(E)=35.409 E(BOND)=2787.495 E(ANGL)=2414.800 | | E(DIHE)=1957.362 E(IMPR)=193.428 E(VDW )=639.761 E(ELEC)=-18721.607 | | E(HARM)=0.000 E(CDIH)=20.950 E(NCS )=0.000 E(NOE )=105.816 | | 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 800 steps ----------------------- | E(kin)+E(total)=588.970 E(kin)=58.750 temperature=3.363 | | Etotal =584.079 grad(E)=0.605 E(BOND)=90.671 E(ANGL)=50.163 | | E(DIHE)=116.217 E(IMPR)=10.629 E(VDW )=104.114 E(ELEC)=390.341 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=13.303 | | 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 680312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2500.870 E(kin)=8764.298 temperature=501.751 | | Etotal =-11265.169 grad(E)=34.738 E(BOND)=2676.199 E(ANGL)=2455.938 | | E(DIHE)=1868.281 E(IMPR)=195.512 E(VDW )=453.882 E(ELEC)=-19019.699 | | E(HARM)=0.000 E(CDIH)=22.690 E(NCS )=0.000 E(NOE )=82.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2566.933 E(kin)=8714.994 temperature=498.929 | | Etotal =-11281.927 grad(E)=34.814 E(BOND)=2699.250 E(ANGL)=2388.521 | | E(DIHE)=1883.400 E(IMPR)=196.802 E(VDW )=568.248 E(ELEC)=-19137.743 | | E(HARM)=0.000 E(CDIH)=21.375 E(NCS )=0.000 E(NOE )=98.220 | | 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)=44.972 E(kin)=39.146 temperature=2.241 | | Etotal =52.146 grad(E)=0.199 E(BOND)=46.086 E(ANGL)=37.780 | | E(DIHE)=10.577 E(IMPR)=3.610 E(VDW )=66.860 E(ELEC)=83.506 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=8.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1893.879 E(kin)=8748.113 temperature=500.825 | | Etotal =-10641.992 grad(E)=35.374 E(BOND)=2782.304 E(ANGL)=2413.254 | | E(DIHE)=1953.011 E(IMPR)=193.626 E(VDW )=635.554 E(ELEC)=-18746.085 | | E(HARM)=0.000 E(CDIH)=20.975 E(NCS )=0.000 E(NOE )=105.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=595.745 E(kin)=58.372 temperature=3.342 | | Etotal =588.928 grad(E)=0.605 E(BOND)=91.070 E(ANGL)=49.905 | | E(DIHE)=114.111 E(IMPR)=10.379 E(VDW )=103.673 E(ELEC)=391.665 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=13.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2513.871 E(kin)=8715.632 temperature=498.965 | | Etotal =-11229.502 grad(E)=34.921 E(BOND)=2675.143 E(ANGL)=2414.009 | | E(DIHE)=1867.992 E(IMPR)=201.436 E(VDW )=478.371 E(ELEC)=-18983.737 | | E(HARM)=0.000 E(CDIH)=19.080 E(NCS )=0.000 E(NOE )=98.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2541.763 E(kin)=8734.325 temperature=500.036 | | Etotal =-11276.089 grad(E)=34.888 E(BOND)=2699.430 E(ANGL)=2403.819 | | E(DIHE)=1870.453 E(IMPR)=207.670 E(VDW )=426.035 E(ELEC)=-19010.939 | | E(HARM)=0.000 E(CDIH)=22.246 E(NCS )=0.000 E(NOE )=105.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.893 E(kin)=37.557 temperature=2.150 | | Etotal =39.809 grad(E)=0.198 E(BOND)=35.921 E(ANGL)=21.217 | | E(DIHE)=6.872 E(IMPR)=5.870 E(VDW )=28.558 E(ELEC)=29.589 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=6.642 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1929.872 E(kin)=8747.347 temperature=500.781 | | Etotal =-10677.219 grad(E)=35.347 E(BOND)=2777.700 E(ANGL)=2412.730 | | E(DIHE)=1948.425 E(IMPR)=194.407 E(VDW )=623.914 E(ELEC)=-18760.800 | | E(HARM)=0.000 E(CDIH)=21.045 E(NCS )=0.000 E(NOE )=105.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=597.697 E(kin)=57.500 temperature=3.292 | | Etotal =590.552 grad(E)=0.601 E(BOND)=90.912 E(ANGL)=48.804 | | E(DIHE)=112.508 E(IMPR)=10.677 E(VDW )=111.802 E(ELEC)=385.497 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=12.898 | | 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 687626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2610.384 E(kin)=8759.482 temperature=501.476 | | Etotal =-11369.866 grad(E)=34.916 E(BOND)=2687.558 E(ANGL)=2389.406 | | E(DIHE)=1875.821 E(IMPR)=190.562 E(VDW )=529.293 E(ELEC)=-19161.526 | | E(HARM)=0.000 E(CDIH)=16.486 E(NCS )=0.000 E(NOE )=102.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.278 E(kin)=8747.364 temperature=500.782 | | Etotal =-11315.643 grad(E)=34.881 E(BOND)=2697.259 E(ANGL)=2376.454 | | E(DIHE)=1867.792 E(IMPR)=199.549 E(VDW )=460.603 E(ELEC)=-19049.543 | | E(HARM)=0.000 E(CDIH)=23.255 E(NCS )=0.000 E(NOE )=108.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.605 E(kin)=44.565 temperature=2.551 | | Etotal =64.165 grad(E)=0.153 E(BOND)=33.565 E(ANGL)=41.454 | | E(DIHE)=14.492 E(IMPR)=3.298 E(VDW )=39.639 E(ELEC)=60.123 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=6.120 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1963.473 E(kin)=8747.348 temperature=500.781 | | Etotal =-10710.821 grad(E)=35.322 E(BOND)=2773.466 E(ANGL)=2410.821 | | E(DIHE)=1944.181 E(IMPR)=194.677 E(VDW )=615.319 E(ELEC)=-18775.997 | | E(HARM)=0.000 E(CDIH)=21.161 E(NCS )=0.000 E(NOE )=105.550 | | 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 950 steps ----------------------- | E(kin)+E(total)=599.088 E(kin)=56.893 temperature=3.257 | | Etotal =592.398 grad(E)=0.595 E(BOND)=90.620 E(ANGL)=49.118 | | E(DIHE)=111.027 E(IMPR)=10.483 E(VDW )=115.127 E(ELEC)=380.964 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=12.658 | | 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 690608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2618.569 E(kin)=8728.867 temperature=499.723 | | Etotal =-11347.436 grad(E)=34.918 E(BOND)=2650.184 E(ANGL)=2402.141 | | E(DIHE)=1896.071 E(IMPR)=199.021 E(VDW )=489.896 E(ELEC)=-19128.163 | | E(HARM)=0.000 E(CDIH)=17.384 E(NCS )=0.000 E(NOE )=126.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2636.251 E(kin)=8734.302 temperature=500.034 | | Etotal =-11370.553 grad(E)=34.768 E(BOND)=2698.549 E(ANGL)=2352.248 | | E(DIHE)=1877.440 E(IMPR)=187.107 E(VDW )=522.604 E(ELEC)=-19137.894 | | E(HARM)=0.000 E(CDIH)=19.271 E(NCS )=0.000 E(NOE )=110.122 | | 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)=37.637 E(kin)=49.518 temperature=2.835 | | Etotal =58.221 grad(E)=0.218 E(BOND)=38.846 E(ANGL)=40.513 | | E(DIHE)=7.084 E(IMPR)=8.214 E(VDW )=14.935 E(ELEC)=25.141 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1997.112 E(kin)=8746.696 temperature=500.744 | | Etotal =-10743.807 grad(E)=35.294 E(BOND)=2769.720 E(ANGL)=2407.892 | | E(DIHE)=1940.844 E(IMPR)=194.299 E(VDW )=610.683 E(ELEC)=-18794.091 | | E(HARM)=0.000 E(CDIH)=21.067 E(NCS )=0.000 E(NOE )=105.779 | | 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 1000 steps ----------------------- | E(kin)+E(total)=602.106 E(kin)=56.618 temperature=3.241 | | Etotal =595.175 grad(E)=0.594 E(BOND)=90.241 E(ANGL)=50.368 | | E(DIHE)=109.201 E(IMPR)=10.512 E(VDW )=114.066 E(ELEC)=379.644 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=12.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2677.056 E(kin)=8789.452 temperature=503.191 | | Etotal =-11466.507 grad(E)=34.551 E(BOND)=2615.364 E(ANGL)=2338.486 | | E(DIHE)=1838.047 E(IMPR)=202.577 E(VDW )=519.844 E(ELEC)=-19130.625 | | E(HARM)=0.000 E(CDIH)=20.651 E(NCS )=0.000 E(NOE )=129.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2628.128 E(kin)=8742.011 temperature=500.476 | | Etotal =-11370.139 grad(E)=34.749 E(BOND)=2694.255 E(ANGL)=2372.771 | | E(DIHE)=1868.441 E(IMPR)=199.045 E(VDW )=504.725 E(ELEC)=-19131.979 | | E(HARM)=0.000 E(CDIH)=19.899 E(NCS )=0.000 E(NOE )=102.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.469 E(kin)=40.593 temperature=2.324 | | Etotal =50.198 grad(E)=0.249 E(BOND)=35.613 E(ANGL)=45.579 | | E(DIHE)=17.351 E(IMPR)=7.063 E(VDW )=27.451 E(ELEC)=25.496 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=12.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2027.160 E(kin)=8746.472 temperature=500.731 | | Etotal =-10773.633 grad(E)=35.268 E(BOND)=2766.127 E(ANGL)=2406.220 | | E(DIHE)=1937.396 E(IMPR)=194.525 E(VDW )=605.638 E(ELEC)=-18810.181 | | E(HARM)=0.000 E(CDIH)=21.011 E(NCS )=0.000 E(NOE )=105.632 | | 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 1050 steps ----------------------- | E(kin)+E(total)=602.788 E(kin)=55.968 temperature=3.204 | | Etotal =596.050 grad(E)=0.594 E(BOND)=89.857 E(ANGL)=50.705 | | E(DIHE)=107.745 E(IMPR)=10.423 E(VDW )=113.739 E(ELEC)=377.459 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=12.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2800.432 E(kin)=8682.148 temperature=497.048 | | Etotal =-11482.580 grad(E)=34.521 E(BOND)=2650.943 E(ANGL)=2350.099 | | E(DIHE)=1857.725 E(IMPR)=192.898 E(VDW )=422.838 E(ELEC)=-19089.035 | | E(HARM)=0.000 E(CDIH)=20.134 E(NCS )=0.000 E(NOE )=111.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2723.771 E(kin)=8745.969 temperature=500.702 | | Etotal =-11469.739 grad(E)=34.635 E(BOND)=2678.714 E(ANGL)=2356.125 | | E(DIHE)=1838.967 E(IMPR)=191.193 E(VDW )=453.847 E(ELEC)=-19117.908 | | E(HARM)=0.000 E(CDIH)=19.164 E(NCS )=0.000 E(NOE )=110.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.976 E(kin)=49.183 temperature=2.816 | | Etotal =60.825 grad(E)=0.151 E(BOND)=31.118 E(ANGL)=32.861 | | E(DIHE)=6.917 E(IMPR)=5.618 E(VDW )=53.924 E(ELEC)=70.114 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=8.897 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2058.824 E(kin)=8746.450 temperature=500.730 | | Etotal =-10805.274 grad(E)=35.240 E(BOND)=2762.153 E(ANGL)=2403.943 | | E(DIHE)=1932.922 E(IMPR)=194.373 E(VDW )=598.738 E(ELEC)=-18824.169 | | E(HARM)=0.000 E(CDIH)=20.927 E(NCS )=0.000 E(NOE )=105.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=606.598 E(kin)=55.678 temperature=3.188 | | Etotal =600.266 grad(E)=0.596 E(BOND)=89.905 E(ANGL)=51.109 | | E(DIHE)=107.256 E(IMPR)=10.277 E(VDW )=116.105 E(ELEC)=374.608 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=12.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2504.327 E(kin)=8795.028 temperature=503.511 | | Etotal =-11299.356 grad(E)=34.546 E(BOND)=2637.117 E(ANGL)=2362.405 | | E(DIHE)=1881.160 E(IMPR)=203.314 E(VDW )=347.121 E(ELEC)=-18855.467 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=115.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2604.995 E(kin)=8699.195 temperature=498.024 | | Etotal =-11304.190 grad(E)=34.717 E(BOND)=2689.597 E(ANGL)=2347.556 | | E(DIHE)=1867.323 E(IMPR)=193.594 E(VDW )=396.986 E(ELEC)=-18924.599 | | E(HARM)=0.000 E(CDIH)=18.687 E(NCS )=0.000 E(NOE )=106.665 | | 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)=101.173 E(kin)=43.333 temperature=2.481 | | Etotal =91.394 grad(E)=0.195 E(BOND)=36.299 E(ANGL)=41.154 | | E(DIHE)=12.149 E(IMPR)=4.763 E(VDW )=27.240 E(ELEC)=80.631 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=7.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2082.571 E(kin)=8744.395 temperature=500.612 | | Etotal =-10826.966 grad(E)=35.217 E(BOND)=2758.999 E(ANGL)=2401.491 | | E(DIHE)=1930.070 E(IMPR)=194.339 E(VDW )=589.966 E(ELEC)=-18828.535 | | E(HARM)=0.000 E(CDIH)=20.830 E(NCS )=0.000 E(NOE )=105.874 | | 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 1150 steps ----------------------- | E(kin)+E(total)=603.998 E(kin)=56.034 temperature=3.208 | | Etotal =596.128 grad(E)=0.594 E(BOND)=89.485 E(ANGL)=52.004 | | E(DIHE)=105.779 E(IMPR)=10.101 E(VDW )=120.910 E(ELEC)=367.331 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=12.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2600.675 E(kin)=8672.164 temperature=496.477 | | Etotal =-11272.839 grad(E)=34.855 E(BOND)=2714.334 E(ANGL)=2362.890 | | E(DIHE)=1842.322 E(IMPR)=193.831 E(VDW )=440.516 E(ELEC)=-18973.389 | | E(HARM)=0.000 E(CDIH)=37.537 E(NCS )=0.000 E(NOE )=109.121 | | 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)=-2577.864 E(kin)=8743.468 temperature=500.559 | | Etotal =-11321.332 grad(E)=34.771 E(BOND)=2699.799 E(ANGL)=2331.634 | | E(DIHE)=1870.554 E(IMPR)=193.101 E(VDW )=394.882 E(ELEC)=-18942.684 | | E(HARM)=0.000 E(CDIH)=21.868 E(NCS )=0.000 E(NOE )=109.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.389 E(kin)=46.645 temperature=2.670 | | Etotal =43.504 grad(E)=0.175 E(BOND)=37.591 E(ANGL)=31.264 | | E(DIHE)=14.893 E(IMPR)=3.872 E(VDW )=24.188 E(ELEC)=24.703 | | E(HARM)=0.000 E(CDIH)=6.918 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2103.208 E(kin)=8744.356 temperature=500.610 | | Etotal =-10847.564 grad(E)=35.198 E(BOND)=2756.532 E(ANGL)=2398.580 | | E(DIHE)=1927.590 E(IMPR)=194.288 E(VDW )=581.838 E(ELEC)=-18833.292 | | E(HARM)=0.000 E(CDIH)=20.873 E(NCS )=0.000 E(NOE )=106.026 | | 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 1200 steps ----------------------- | E(kin)+E(total)=599.533 E(kin)=55.674 temperature=3.187 | | Etotal =591.945 grad(E)=0.589 E(BOND)=88.729 E(ANGL)=53.173 | | E(DIHE)=104.276 E(IMPR)=9.923 E(VDW )=124.717 E(ELEC)=360.355 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=12.110 | | 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 688591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2673.582 E(kin)=8723.802 temperature=499.433 | | Etotal =-11397.384 grad(E)=34.572 E(BOND)=2628.489 E(ANGL)=2333.988 | | E(DIHE)=1876.969 E(IMPR)=182.676 E(VDW )=488.439 E(ELEC)=-19031.367 | | E(HARM)=0.000 E(CDIH)=20.563 E(NCS )=0.000 E(NOE )=102.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2677.724 E(kin)=8744.220 temperature=500.602 | | Etotal =-11421.945 grad(E)=34.599 E(BOND)=2672.753 E(ANGL)=2346.367 | | E(DIHE)=1862.933 E(IMPR)=187.121 E(VDW )=418.849 E(ELEC)=-19028.672 | | E(HARM)=0.000 E(CDIH)=19.826 E(NCS )=0.000 E(NOE )=98.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.836 E(kin)=40.929 temperature=2.343 | | Etotal =59.373 grad(E)=0.173 E(BOND)=25.677 E(ANGL)=27.850 | | E(DIHE)=12.065 E(IMPR)=5.841 E(VDW )=43.424 E(ELEC)=31.331 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=6.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2126.189 E(kin)=8744.351 temperature=500.610 | | Etotal =-10870.540 grad(E)=35.174 E(BOND)=2753.181 E(ANGL)=2396.492 | | E(DIHE)=1925.004 E(IMPR)=194.001 E(VDW )=575.318 E(ELEC)=-18841.107 | | E(HARM)=0.000 E(CDIH)=20.831 E(NCS )=0.000 E(NOE )=105.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=598.219 E(kin)=55.160 temperature=3.158 | | Etotal =590.925 grad(E)=0.590 E(BOND)=88.622 E(ANGL)=53.385 | | E(DIHE)=102.981 E(IMPR)=9.892 E(VDW )=126.600 E(ELEC)=355.199 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=12.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2552.563 E(kin)=8679.434 temperature=496.893 | | Etotal =-11231.997 grad(E)=34.905 E(BOND)=2701.886 E(ANGL)=2410.734 | | E(DIHE)=1851.880 E(IMPR)=197.021 E(VDW )=337.011 E(ELEC)=-18856.085 | | E(HARM)=0.000 E(CDIH)=11.054 E(NCS )=0.000 E(NOE )=114.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2578.033 E(kin)=8718.878 temperature=499.151 | | Etotal =-11296.911 grad(E)=34.683 E(BOND)=2675.856 E(ANGL)=2367.105 | | E(DIHE)=1867.860 E(IMPR)=191.746 E(VDW )=366.777 E(ELEC)=-18887.719 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=105.959 | | 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)=44.119 E(kin)=38.215 temperature=2.188 | | Etotal =45.387 grad(E)=0.133 E(BOND)=24.211 E(ANGL)=31.605 | | E(DIHE)=11.366 E(IMPR)=5.293 E(VDW )=37.215 E(ELEC)=65.330 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=8.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2143.567 E(kin)=8743.371 temperature=500.553 | | Etotal =-10886.938 grad(E)=35.155 E(BOND)=2750.207 E(ANGL)=2395.362 | | E(DIHE)=1922.806 E(IMPR)=193.914 E(VDW )=567.297 E(ELEC)=-18842.900 | | E(HARM)=0.000 E(CDIH)=20.627 E(NCS )=0.000 E(NOE )=105.748 | | 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 1300 steps ----------------------- | E(kin)+E(total)=593.066 E(kin)=54.825 temperature=3.139 | | Etotal =585.290 grad(E)=0.587 E(BOND)=88.292 E(ANGL)=53.016 | | E(DIHE)=101.601 E(IMPR)=9.765 E(VDW )=130.663 E(ELEC)=348.652 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=11.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2408.461 E(kin)=8758.030 temperature=501.393 | | Etotal =-11166.491 grad(E)=34.923 E(BOND)=2685.515 E(ANGL)=2292.392 | | E(DIHE)=1905.102 E(IMPR)=181.238 E(VDW )=340.203 E(ELEC)=-18685.560 | | E(HARM)=0.000 E(CDIH)=26.625 E(NCS )=0.000 E(NOE )=87.995 | | 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)=-2486.637 E(kin)=8717.603 temperature=499.078 | | Etotal =-11204.239 grad(E)=34.766 E(BOND)=2684.499 E(ANGL)=2372.402 | | E(DIHE)=1877.720 E(IMPR)=185.499 E(VDW )=288.216 E(ELEC)=-18731.801 | | E(HARM)=0.000 E(CDIH)=16.898 E(NCS )=0.000 E(NOE )=102.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.697 E(kin)=39.410 temperature=2.256 | | Etotal =57.715 grad(E)=0.176 E(BOND)=33.147 E(ANGL)=40.329 | | E(DIHE)=16.334 E(IMPR)=6.077 E(VDW )=37.616 E(ELEC)=78.246 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=9.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2156.274 E(kin)=8742.417 temperature=500.499 | | Etotal =-10898.690 grad(E)=35.141 E(BOND)=2747.773 E(ANGL)=2394.511 | | E(DIHE)=1921.136 E(IMPR)=193.603 E(VDW )=556.961 E(ELEC)=-18838.785 | | E(HARM)=0.000 E(CDIH)=20.488 E(NCS )=0.000 E(NOE )=105.622 | | 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 1350 steps ----------------------- | E(kin)+E(total)=585.638 E(kin)=54.550 temperature=3.123 | | Etotal =577.574 grad(E)=0.582 E(BOND)=87.757 E(ANGL)=52.779 | | E(DIHE)=100.114 E(IMPR)=9.784 E(VDW )=138.819 E(ELEC)=343.108 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=11.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2454.188 E(kin)=8702.064 temperature=498.189 | | Etotal =-11156.252 grad(E)=35.298 E(BOND)=2774.117 E(ANGL)=2337.922 | | E(DIHE)=1851.857 E(IMPR)=188.162 E(VDW )=349.493 E(ELEC)=-18776.468 | | E(HARM)=0.000 E(CDIH)=14.847 E(NCS )=0.000 E(NOE )=103.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2394.765 E(kin)=8739.508 temperature=500.332 | | Etotal =-11134.274 grad(E)=34.892 E(BOND)=2694.921 E(ANGL)=2336.462 | | E(DIHE)=1870.672 E(IMPR)=187.818 E(VDW )=298.922 E(ELEC)=-18641.506 | | E(HARM)=0.000 E(CDIH)=20.856 E(NCS )=0.000 E(NOE )=97.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.489 E(kin)=45.065 temperature=2.580 | | Etotal =53.154 grad(E)=0.189 E(BOND)=28.266 E(ANGL)=36.140 | | E(DIHE)=18.393 E(IMPR)=4.076 E(VDW )=43.577 E(ELEC)=65.424 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=8.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2164.791 E(kin)=8742.313 temperature=500.493 | | Etotal =-10907.104 grad(E)=35.132 E(BOND)=2745.886 E(ANGL)=2392.438 | | E(DIHE)=1919.334 E(IMPR)=193.396 E(VDW )=547.745 E(ELEC)=-18831.739 | | E(HARM)=0.000 E(CDIH)=20.502 E(NCS )=0.000 E(NOE )=105.334 | | 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 1400 steps ----------------------- | E(kin)+E(total)=576.806 E(kin)=54.242 temperature=3.105 | | Etotal =568.937 grad(E)=0.574 E(BOND)=86.897 E(ANGL)=53.374 | | E(DIHE)=98.817 E(IMPR)=9.698 E(VDW )=144.718 E(ELEC)=339.134 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=11.842 | | 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 683058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2371.786 E(kin)=8694.530 temperature=497.757 | | Etotal =-11066.316 grad(E)=35.354 E(BOND)=2729.063 E(ANGL)=2414.805 | | E(DIHE)=1918.953 E(IMPR)=187.931 E(VDW )=322.363 E(ELEC)=-18767.954 | | E(HARM)=0.000 E(CDIH)=23.959 E(NCS )=0.000 E(NOE )=104.564 | | 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)=-2459.147 E(kin)=8722.290 temperature=499.347 | | Etotal =-11181.437 grad(E)=34.914 E(BOND)=2700.318 E(ANGL)=2347.920 | | E(DIHE)=1886.657 E(IMPR)=184.541 E(VDW )=342.510 E(ELEC)=-18769.566 | | E(HARM)=0.000 E(CDIH)=19.139 E(NCS )=0.000 E(NOE )=107.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.804 E(kin)=59.945 temperature=3.432 | | Etotal =81.914 grad(E)=0.286 E(BOND)=39.381 E(ANGL)=44.562 | | E(DIHE)=16.557 E(IMPR)=5.949 E(VDW )=36.086 E(ELEC)=22.009 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=7.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2174.941 E(kin)=8741.623 temperature=500.453 | | Etotal =-10916.564 grad(E)=35.125 E(BOND)=2744.314 E(ANGL)=2390.903 | | E(DIHE)=1918.207 E(IMPR)=193.091 E(VDW )=540.668 E(ELEC)=-18829.595 | | E(HARM)=0.000 E(CDIH)=20.455 E(NCS )=0.000 E(NOE )=105.393 | | 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 1450 steps ----------------------- | E(kin)+E(total)=569.397 E(kin)=54.571 temperature=3.124 | | Etotal =561.485 grad(E)=0.568 E(BOND)=86.100 E(ANGL)=53.713 | | E(DIHE)=97.329 E(IMPR)=9.728 E(VDW )=147.202 E(ELEC)=333.454 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=11.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2626.693 E(kin)=8645.634 temperature=494.958 | | Etotal =-11272.327 grad(E)=35.188 E(BOND)=2688.593 E(ANGL)=2442.130 | | E(DIHE)=1866.810 E(IMPR)=197.521 E(VDW )=436.400 E(ELEC)=-19019.677 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=103.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2481.746 E(kin)=8764.905 temperature=501.786 | | Etotal =-11246.652 grad(E)=34.910 E(BOND)=2698.359 E(ANGL)=2340.726 | | E(DIHE)=1888.982 E(IMPR)=185.423 E(VDW )=373.727 E(ELEC)=-18861.727 | | E(HARM)=0.000 E(CDIH)=19.849 E(NCS )=0.000 E(NOE )=108.010 | | 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)=90.847 E(kin)=52.086 temperature=2.982 | | Etotal =107.128 grad(E)=0.353 E(BOND)=42.074 E(ANGL)=49.294 | | E(DIHE)=18.583 E(IMPR)=5.251 E(VDW )=35.461 E(ELEC)=82.969 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=8.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2185.168 E(kin)=8742.399 temperature=500.498 | | Etotal =-10927.567 grad(E)=35.117 E(BOND)=2742.783 E(ANGL)=2389.230 | | E(DIHE)=1917.233 E(IMPR)=192.835 E(VDW )=535.103 E(ELEC)=-18830.666 | | E(HARM)=0.000 E(CDIH)=20.434 E(NCS )=0.000 E(NOE )=105.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=562.774 E(kin)=54.650 temperature=3.129 | | Etotal =555.562 grad(E)=0.563 E(BOND)=85.400 E(ANGL)=54.323 | | E(DIHE)=95.897 E(IMPR)=9.711 E(VDW )=147.939 E(ELEC)=328.250 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=11.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2509.747 E(kin)=8699.033 temperature=498.015 | | Etotal =-11208.780 grad(E)=35.070 E(BOND)=2696.726 E(ANGL)=2433.856 | | E(DIHE)=1848.283 E(IMPR)=210.470 E(VDW )=426.956 E(ELEC)=-18950.658 | | E(HARM)=0.000 E(CDIH)=14.218 E(NCS )=0.000 E(NOE )=111.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2556.889 E(kin)=8720.465 temperature=499.242 | | Etotal =-11277.355 grad(E)=34.826 E(BOND)=2687.248 E(ANGL)=2360.288 | | E(DIHE)=1853.869 E(IMPR)=194.981 E(VDW )=455.779 E(ELEC)=-18950.690 | | E(HARM)=0.000 E(CDIH)=19.954 E(NCS )=0.000 E(NOE )=101.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.431 E(kin)=49.805 temperature=2.851 | | Etotal =54.319 grad(E)=0.380 E(BOND)=30.895 E(ANGL)=49.065 | | E(DIHE)=6.763 E(IMPR)=9.700 E(VDW )=46.963 E(ELEC)=46.843 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=5.697 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2197.159 E(kin)=8741.691 temperature=500.457 | | Etotal =-10938.850 grad(E)=35.108 E(BOND)=2740.991 E(ANGL)=2388.297 | | E(DIHE)=1915.189 E(IMPR)=192.904 E(VDW )=532.545 E(ELEC)=-18834.538 | | E(HARM)=0.000 E(CDIH)=20.419 E(NCS )=0.000 E(NOE )=105.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=557.525 E(kin)=54.638 temperature=3.128 | | Etotal =550.098 grad(E)=0.561 E(BOND)=84.765 E(ANGL)=54.402 | | E(DIHE)=95.007 E(IMPR)=9.718 E(VDW )=146.450 E(ELEC)=323.717 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=11.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2379.320 E(kin)=8728.733 temperature=499.715 | | Etotal =-11108.053 grad(E)=34.655 E(BOND)=2624.871 E(ANGL)=2404.392 | | E(DIHE)=1873.486 E(IMPR)=194.622 E(VDW )=341.924 E(ELEC)=-18677.249 | | E(HARM)=0.000 E(CDIH)=18.802 E(NCS )=0.000 E(NOE )=111.099 | | 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)=-2466.458 E(kin)=8717.136 temperature=499.051 | | Etotal =-11183.594 grad(E)=34.884 E(BOND)=2690.467 E(ANGL)=2372.570 | | E(DIHE)=1858.900 E(IMPR)=197.111 E(VDW )=334.842 E(ELEC)=-18764.249 | | E(HARM)=0.000 E(CDIH)=20.788 E(NCS )=0.000 E(NOE )=105.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.576 E(kin)=53.798 temperature=3.080 | | Etotal =68.818 grad(E)=0.359 E(BOND)=37.497 E(ANGL)=41.078 | | E(DIHE)=7.044 E(IMPR)=6.006 E(VDW )=63.757 E(ELEC)=79.266 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=8.359 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2205.575 E(kin)=8740.924 temperature=500.413 | | Etotal =-10946.498 grad(E)=35.101 E(BOND)=2739.412 E(ANGL)=2387.805 | | E(DIHE)=1913.430 E(IMPR)=193.036 E(VDW )=526.366 E(ELEC)=-18832.341 | | E(HARM)=0.000 E(CDIH)=20.430 E(NCS )=0.000 E(NOE )=105.363 | | 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 1600 steps ----------------------- | E(kin)+E(total)=550.777 E(kin)=54.779 temperature=3.136 | | Etotal =543.243 grad(E)=0.557 E(BOND)=84.153 E(ANGL)=54.105 | | E(DIHE)=94.031 E(IMPR)=9.651 E(VDW )=148.619 E(ELEC)=319.161 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=11.445 | | 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 680697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2464.922 E(kin)=8856.859 temperature=507.051 | | Etotal =-11321.781 grad(E)=34.436 E(BOND)=2631.877 E(ANGL)=2276.911 | | E(DIHE)=1858.635 E(IMPR)=183.670 E(VDW )=257.805 E(ELEC)=-18673.718 | | E(HARM)=0.000 E(CDIH)=25.202 E(NCS )=0.000 E(NOE )=117.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2349.042 E(kin)=8747.543 temperature=500.792 | | Etotal =-11096.585 grad(E)=34.979 E(BOND)=2701.238 E(ANGL)=2383.329 | | E(DIHE)=1838.580 E(IMPR)=196.191 E(VDW )=324.514 E(ELEC)=-18664.224 | | E(HARM)=0.000 E(CDIH)=20.551 E(NCS )=0.000 E(NOE )=103.235 | | 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)=40.818 E(kin)=65.879 temperature=3.772 | | Etotal =87.027 grad(E)=0.337 E(BOND)=39.449 E(ANGL)=61.126 | | E(DIHE)=11.942 E(IMPR)=9.030 E(VDW )=23.697 E(ELEC)=25.465 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=10.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2209.922 E(kin)=8741.124 temperature=500.425 | | Etotal =-10951.047 grad(E)=35.097 E(BOND)=2738.255 E(ANGL)=2387.670 | | E(DIHE)=1911.162 E(IMPR)=193.132 E(VDW )=520.250 E(ELEC)=-18827.247 | | E(HARM)=0.000 E(CDIH)=20.434 E(NCS )=0.000 E(NOE )=105.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=542.971 E(kin)=55.160 temperature=3.158 | | Etotal =535.781 grad(E)=0.552 E(BOND)=83.409 E(ANGL)=54.337 | | E(DIHE)=93.503 E(IMPR)=9.648 E(VDW )=150.442 E(ELEC)=315.638 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=11.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 680395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2341.204 E(kin)=8737.164 temperature=500.198 | | Etotal =-11078.369 grad(E)=34.643 E(BOND)=2689.516 E(ANGL)=2363.185 | | E(DIHE)=1872.791 E(IMPR)=184.574 E(VDW )=420.272 E(ELEC)=-18718.004 | | E(HARM)=0.000 E(CDIH)=8.891 E(NCS )=0.000 E(NOE )=100.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2447.593 E(kin)=8715.972 temperature=498.985 | | Etotal =-11163.565 grad(E)=34.812 E(BOND)=2686.643 E(ANGL)=2343.954 | | E(DIHE)=1851.694 E(IMPR)=182.934 E(VDW )=383.103 E(ELEC)=-18733.890 | | E(HARM)=0.000 E(CDIH)=22.436 E(NCS )=0.000 E(NOE )=99.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.674 E(kin)=58.997 temperature=3.378 | | Etotal =84.185 grad(E)=0.355 E(BOND)=38.638 E(ANGL)=40.916 | | E(DIHE)=11.453 E(IMPR)=3.195 E(VDW )=40.263 E(ELEC)=32.669 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=6.068 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2216.913 E(kin)=8740.385 temperature=500.382 | | Etotal =-10957.297 grad(E)=35.089 E(BOND)=2736.737 E(ANGL)=2386.384 | | E(DIHE)=1909.413 E(IMPR)=192.832 E(VDW )=516.216 E(ELEC)=-18824.501 | | E(HARM)=0.000 E(CDIH)=20.493 E(NCS )=0.000 E(NOE )=105.130 | | 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 1700 steps ----------------------- | E(kin)+E(total)=536.505 E(kin)=55.440 temperature=3.174 | | Etotal =529.260 grad(E)=0.549 E(BOND)=82.900 E(ANGL)=54.492 | | E(DIHE)=92.685 E(IMPR)=9.676 E(VDW )=150.172 E(ELEC)=311.411 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=11.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2321.638 E(kin)=8775.934 temperature=502.418 | | Etotal =-11097.572 grad(E)=34.540 E(BOND)=2646.693 E(ANGL)=2350.951 | | E(DIHE)=1849.382 E(IMPR)=187.903 E(VDW )=435.117 E(ELEC)=-18698.068 | | E(HARM)=0.000 E(CDIH)=18.674 E(NCS )=0.000 E(NOE )=111.776 | | 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)=-2327.606 E(kin)=8731.660 temperature=499.883 | | Etotal =-11059.266 grad(E)=34.906 E(BOND)=2713.643 E(ANGL)=2400.589 | | E(DIHE)=1863.744 E(IMPR)=188.024 E(VDW )=448.446 E(ELEC)=-18798.993 | | E(HARM)=0.000 E(CDIH)=21.673 E(NCS )=0.000 E(NOE )=103.608 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.787 E(kin)=45.537 temperature=2.607 | | Etotal =47.820 grad(E)=0.311 E(BOND)=38.899 E(ANGL)=30.001 | | E(DIHE)=6.680 E(IMPR)=7.234 E(VDW )=16.042 E(ELEC)=40.363 | | E(HARM)=0.000 E(CDIH)=7.375 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2220.075 E(kin)=8740.135 temperature=500.368 | | Etotal =-10960.210 grad(E)=35.084 E(BOND)=2736.078 E(ANGL)=2386.790 | | E(DIHE)=1908.108 E(IMPR)=192.694 E(VDW )=514.280 E(ELEC)=-18823.772 | | E(HARM)=0.000 E(CDIH)=20.527 E(NCS )=0.000 E(NOE )=105.086 | | 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 1750 steps ----------------------- | E(kin)+E(total)=529.111 E(kin)=55.201 temperature=3.160 | | Etotal =521.983 grad(E)=0.545 E(BOND)=82.062 E(ANGL)=53.999 | | E(DIHE)=91.675 E(IMPR)=9.648 E(VDW )=148.466 E(ELEC)=307.036 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=11.248 | | 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 680465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2416.411 E(kin)=8857.187 temperature=507.069 | | Etotal =-11273.598 grad(E)=34.281 E(BOND)=2603.840 E(ANGL)=2293.179 | | E(DIHE)=1880.196 E(IMPR)=165.794 E(VDW )=419.191 E(ELEC)=-18770.865 | | E(HARM)=0.000 E(CDIH)=17.088 E(NCS )=0.000 E(NOE )=117.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.328 E(kin)=8747.049 temperature=500.764 | | Etotal =-11143.377 grad(E)=34.809 E(BOND)=2687.920 E(ANGL)=2355.452 | | E(DIHE)=1854.269 E(IMPR)=182.112 E(VDW )=385.285 E(ELEC)=-18733.186 | | E(HARM)=0.000 E(CDIH)=20.343 E(NCS )=0.000 E(NOE )=104.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.344 E(kin)=63.038 temperature=3.609 | | Etotal =70.598 grad(E)=0.289 E(BOND)=45.114 E(ANGL)=39.409 | | E(DIHE)=14.710 E(IMPR)=8.415 E(VDW )=36.880 E(ELEC)=55.300 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=5.865 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2224.971 E(kin)=8740.327 temperature=500.379 | | Etotal =-10965.298 grad(E)=35.076 E(BOND)=2734.740 E(ANGL)=2385.919 | | E(DIHE)=1906.612 E(IMPR)=192.400 E(VDW )=510.696 E(ELEC)=-18821.256 | | E(HARM)=0.000 E(CDIH)=20.522 E(NCS )=0.000 E(NOE )=105.068 | | 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 1800 steps ----------------------- | E(kin)+E(total)=522.576 E(kin)=55.445 temperature=3.174 | | Etotal =515.696 grad(E)=0.541 E(BOND)=81.647 E(ANGL)=53.894 | | E(DIHE)=90.857 E(IMPR)=9.772 E(VDW )=148.044 E(ELEC)=303.247 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=11.134 | | 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 679878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2475.237 E(kin)=8718.450 temperature=499.127 | | Etotal =-11193.687 grad(E)=34.659 E(BOND)=2657.845 E(ANGL)=2406.737 | | E(DIHE)=1848.715 E(IMPR)=183.033 E(VDW )=439.670 E(ELEC)=-18841.922 | | E(HARM)=0.000 E(CDIH)=17.462 E(NCS )=0.000 E(NOE )=94.773 | | 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)=-2435.219 E(kin)=8738.421 temperature=500.270 | | Etotal =-11173.641 grad(E)=34.784 E(BOND)=2686.350 E(ANGL)=2371.077 | | E(DIHE)=1875.406 E(IMPR)=179.173 E(VDW )=389.110 E(ELEC)=-18800.204 | | E(HARM)=0.000 E(CDIH)=20.444 E(NCS )=0.000 E(NOE )=105.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.590 E(kin)=50.044 temperature=2.865 | | Etotal =55.540 grad(E)=0.223 E(BOND)=40.102 E(ANGL)=36.986 | | E(DIHE)=9.724 E(IMPR)=7.703 E(VDW )=24.673 E(ELEC)=30.144 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=9.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2230.653 E(kin)=8740.276 temperature=500.376 | | Etotal =-10970.929 grad(E)=35.068 E(BOND)=2733.432 E(ANGL)=2385.518 | | E(DIHE)=1905.769 E(IMPR)=192.043 E(VDW )=507.410 E(ELEC)=-18820.687 | | E(HARM)=0.000 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=105.066 | | 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 1850 steps ----------------------- | E(kin)+E(total)=516.615 E(kin)=55.307 temperature=3.166 | | Etotal =509.882 grad(E)=0.537 E(BOND)=81.185 E(ANGL)=53.561 | | E(DIHE)=89.778 E(IMPR)=9.955 E(VDW )=147.410 E(ELEC)=299.182 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=11.089 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2425.562 E(kin)=8741.540 temperature=500.449 | | Etotal =-11167.103 grad(E)=34.586 E(BOND)=2653.843 E(ANGL)=2368.467 | | E(DIHE)=1864.853 E(IMPR)=203.394 E(VDW )=415.383 E(ELEC)=-18798.228 | | E(HARM)=0.000 E(CDIH)=23.966 E(NCS )=0.000 E(NOE )=101.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2452.629 E(kin)=8728.061 temperature=499.677 | | Etotal =-11180.690 grad(E)=34.801 E(BOND)=2692.777 E(ANGL)=2357.653 | | E(DIHE)=1855.247 E(IMPR)=192.919 E(VDW )=416.123 E(ELEC)=-18810.651 | | E(HARM)=0.000 E(CDIH)=19.778 E(NCS )=0.000 E(NOE )=95.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.517 E(kin)=40.443 temperature=2.315 | | Etotal =44.009 grad(E)=0.198 E(BOND)=33.542 E(ANGL)=31.460 | | E(DIHE)=9.099 E(IMPR)=8.657 E(VDW )=37.413 E(ELEC)=48.062 | | E(HARM)=0.000 E(CDIH)=4.722 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 1900 steps ----------------------------- | E(kin)+E(total)=-2236.495 E(kin)=8739.954 temperature=500.358 | | Etotal =-10976.449 grad(E)=35.061 E(BOND)=2732.362 E(ANGL)=2384.785 | | E(DIHE)=1904.439 E(IMPR)=192.066 E(VDW )=505.008 E(ELEC)=-18820.423 | | E(HARM)=0.000 E(CDIH)=20.500 E(NCS )=0.000 E(NOE )=104.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=511.020 E(kin)=55.002 temperature=3.149 | | Etotal =504.298 grad(E)=0.533 E(BOND)=80.558 E(ANGL)=53.285 | | E(DIHE)=88.970 E(IMPR)=9.924 E(VDW )=146.316 E(ELEC)=295.326 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=11.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2435.181 E(kin)=8761.732 temperature=501.605 | | Etotal =-11196.913 grad(E)=34.865 E(BOND)=2673.777 E(ANGL)=2381.942 | | E(DIHE)=1827.172 E(IMPR)=196.808 E(VDW )=304.805 E(ELEC)=-18706.838 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=111.695 | | 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)=-2375.063 E(kin)=8736.661 temperature=500.169 | | Etotal =-11111.724 grad(E)=34.886 E(BOND)=2688.948 E(ANGL)=2400.458 | | E(DIHE)=1865.301 E(IMPR)=195.233 E(VDW )=349.838 E(ELEC)=-18730.104 | | E(HARM)=0.000 E(CDIH)=18.597 E(NCS )=0.000 E(NOE )=100.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.026 E(kin)=48.286 temperature=2.764 | | Etotal =58.688 grad(E)=0.274 E(BOND)=38.957 E(ANGL)=40.683 | | E(DIHE)=14.614 E(IMPR)=6.146 E(VDW )=55.255 E(ELEC)=46.488 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2240.048 E(kin)=8739.870 temperature=500.353 | | Etotal =-10979.918 grad(E)=35.057 E(BOND)=2731.249 E(ANGL)=2385.187 | | E(DIHE)=1903.436 E(IMPR)=192.147 E(VDW )=501.029 E(ELEC)=-18818.107 | | E(HARM)=0.000 E(CDIH)=20.451 E(NCS )=0.000 E(NOE )=104.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=504.927 E(kin)=54.842 temperature=3.140 | | Etotal =498.338 grad(E)=0.529 E(BOND)=80.057 E(ANGL)=53.057 | | E(DIHE)=88.070 E(IMPR)=9.858 E(VDW )=146.763 E(ELEC)=291.960 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=11.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2393.222 E(kin)=8653.507 temperature=495.409 | | Etotal =-11046.729 grad(E)=35.139 E(BOND)=2720.281 E(ANGL)=2375.404 | | E(DIHE)=1861.809 E(IMPR)=176.679 E(VDW )=293.935 E(ELEC)=-18587.468 | | E(HARM)=0.000 E(CDIH)=18.193 E(NCS )=0.000 E(NOE )=94.438 | | 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)=-2422.147 E(kin)=8725.800 temperature=499.547 | | Etotal =-11147.946 grad(E)=34.909 E(BOND)=2688.392 E(ANGL)=2366.495 | | E(DIHE)=1854.451 E(IMPR)=190.267 E(VDW )=271.680 E(ELEC)=-18646.012 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=106.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.376 E(kin)=39.954 temperature=2.287 | | Etotal =45.259 grad(E)=0.292 E(BOND)=30.725 E(ANGL)=47.015 | | E(DIHE)=11.199 E(IMPR)=6.336 E(VDW )=19.863 E(ELEC)=42.334 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=12.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2244.600 E(kin)=8739.518 temperature=500.333 | | Etotal =-10984.119 grad(E)=35.053 E(BOND)=2730.178 E(ANGL)=2384.719 | | E(DIHE)=1902.211 E(IMPR)=192.100 E(VDW )=495.296 E(ELEC)=-18813.805 | | E(HARM)=0.000 E(CDIH)=20.459 E(NCS )=0.000 E(NOE )=104.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=499.390 E(kin)=54.564 temperature=3.124 | | Etotal =492.820 grad(E)=0.524 E(BOND)=79.482 E(ANGL)=52.995 | | E(DIHE)=87.316 E(IMPR)=9.790 E(VDW )=149.308 E(ELEC)=289.614 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=11.094 | | 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] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.07134 -0.05260 0.00665 ang. mom. [amu A/ps] : -53579.28404-191947.43861-129803.34116 kin. ener. [Kcal/mol] : 2.76594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 678862 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)=-1061.597 E(kin)=8661.818 temperature=495.885 | | Etotal =-9723.416 grad(E)=34.622 E(BOND)=2669.669 E(ANGL)=2437.452 | | E(DIHE)=3103.015 E(IMPR)=247.350 E(VDW )=293.935 E(ELEC)=-18587.468 | | E(HARM)=0.000 E(CDIH)=18.193 E(NCS )=0.000 E(NOE )=94.438 | | 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 678309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1328.845 E(kin)=8775.488 temperature=502.392 | | Etotal =-10104.332 grad(E)=34.742 E(BOND)=2725.942 E(ANGL)=2346.429 | | E(DIHE)=2909.263 E(IMPR)=234.514 E(VDW )=306.245 E(ELEC)=-18762.026 | | E(HARM)=0.000 E(CDIH)=23.546 E(NCS )=0.000 E(NOE )=111.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1124.490 E(kin)=8770.005 temperature=502.078 | | Etotal =-9894.494 grad(E)=35.203 E(BOND)=2711.614 E(ANGL)=2417.059 | | E(DIHE)=2973.337 E(IMPR)=234.726 E(VDW )=317.503 E(ELEC)=-18670.662 | | E(HARM)=0.000 E(CDIH)=21.684 E(NCS )=0.000 E(NOE )=100.244 | | 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)=113.488 E(kin)=85.905 temperature=4.918 | | Etotal =152.744 grad(E)=0.459 E(BOND)=63.238 E(ANGL)=47.695 | | E(DIHE)=49.128 E(IMPR)=4.554 E(VDW )=18.954 E(ELEC)=58.210 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=12.049 | | 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 677168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1205.891 E(kin)=8672.830 temperature=496.515 | | Etotal =-9878.721 grad(E)=34.706 E(BOND)=2736.035 E(ANGL)=2412.150 | | E(DIHE)=2956.305 E(IMPR)=246.622 E(VDW )=385.852 E(ELEC)=-18737.841 | | E(HARM)=0.000 E(CDIH)=18.127 E(NCS )=0.000 E(NOE )=104.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1289.978 E(kin)=8715.296 temperature=498.946 | | Etotal =-10005.273 grad(E)=35.078 E(BOND)=2698.210 E(ANGL)=2390.385 | | E(DIHE)=2950.803 E(IMPR)=236.938 E(VDW )=374.405 E(ELEC)=-18778.325 | | E(HARM)=0.000 E(CDIH)=18.517 E(NCS )=0.000 E(NOE )=103.793 | | 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)=51.633 E(kin)=76.061 temperature=4.354 | | Etotal =94.817 grad(E)=0.374 E(BOND)=47.512 E(ANGL)=34.580 | | E(DIHE)=20.570 E(IMPR)=5.023 E(VDW )=32.865 E(ELEC)=23.237 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=5.940 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1207.234 E(kin)=8742.650 temperature=500.512 | | Etotal =-9949.884 grad(E)=35.140 E(BOND)=2704.912 E(ANGL)=2403.722 | | E(DIHE)=2962.070 E(IMPR)=235.832 E(VDW )=345.954 E(ELEC)=-18724.494 | | E(HARM)=0.000 E(CDIH)=20.101 E(NCS )=0.000 E(NOE )=102.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.910 E(kin)=85.620 temperature=4.902 | | Etotal =138.667 grad(E)=0.423 E(BOND)=56.331 E(ANGL)=43.740 | | E(DIHE)=39.310 E(IMPR)=4.921 E(VDW )=39.104 E(ELEC)=69.728 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=9.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1128.992 E(kin)=8749.330 temperature=500.895 | | Etotal =-9878.322 grad(E)=35.112 E(BOND)=2679.272 E(ANGL)=2402.380 | | E(DIHE)=2942.415 E(IMPR)=222.219 E(VDW )=419.169 E(ELEC)=-18661.323 | | E(HARM)=0.000 E(CDIH)=22.693 E(NCS )=0.000 E(NOE )=94.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1189.605 E(kin)=8727.486 temperature=499.644 | | Etotal =-9917.091 grad(E)=35.135 E(BOND)=2701.762 E(ANGL)=2410.640 | | E(DIHE)=2943.649 E(IMPR)=231.655 E(VDW )=338.897 E(ELEC)=-18664.988 | | E(HARM)=0.000 E(CDIH)=18.856 E(NCS )=0.000 E(NOE )=102.436 | | 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)=26.430 E(kin)=68.145 temperature=3.901 | | Etotal =72.987 grad(E)=0.327 E(BOND)=56.070 E(ANGL)=35.375 | | E(DIHE)=12.073 E(IMPR)=12.131 E(VDW )=44.682 E(ELEC)=39.641 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=8.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1201.357 E(kin)=8737.596 temperature=500.223 | | Etotal =-9938.953 grad(E)=35.139 E(BOND)=2703.862 E(ANGL)=2406.028 | | E(DIHE)=2955.930 E(IMPR)=234.440 E(VDW )=343.602 E(ELEC)=-18704.658 | | E(HARM)=0.000 E(CDIH)=19.686 E(NCS )=0.000 E(NOE )=102.158 | | 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 150 steps ----------------------- | E(kin)+E(total)=100.240 E(kin)=80.537 temperature=4.611 | | Etotal =121.793 grad(E)=0.394 E(BOND)=56.264 E(ANGL)=41.270 | | E(DIHE)=33.973 E(IMPR)=8.311 E(VDW )=41.182 E(ELEC)=67.468 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=9.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1163.295 E(kin)=8801.230 temperature=503.866 | | Etotal =-9964.525 grad(E)=35.039 E(BOND)=2732.036 E(ANGL)=2361.082 | | E(DIHE)=2935.633 E(IMPR)=212.610 E(VDW )=288.561 E(ELEC)=-18623.261 | | E(HARM)=0.000 E(CDIH)=18.020 E(NCS )=0.000 E(NOE )=110.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1114.188 E(kin)=8739.859 temperature=500.352 | | Etotal =-9854.047 grad(E)=35.184 E(BOND)=2708.549 E(ANGL)=2426.187 | | E(DIHE)=2934.175 E(IMPR)=220.285 E(VDW )=340.597 E(ELEC)=-18616.193 | | E(HARM)=0.000 E(CDIH)=20.094 E(NCS )=0.000 E(NOE )=112.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.259 E(kin)=58.849 temperature=3.369 | | Etotal =66.379 grad(E)=0.196 E(BOND)=42.983 E(ANGL)=45.875 | | E(DIHE)=15.763 E(IMPR)=9.587 E(VDW )=38.719 E(ELEC)=36.914 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=7.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1179.565 E(kin)=8738.161 temperature=500.255 | | Etotal =-9917.726 grad(E)=35.150 E(BOND)=2705.034 E(ANGL)=2411.068 | | E(DIHE)=2950.491 E(IMPR)=230.901 E(VDW )=342.851 E(ELEC)=-18682.542 | | E(HARM)=0.000 E(CDIH)=19.788 E(NCS )=0.000 E(NOE )=104.683 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.289 E(kin)=75.706 temperature=4.334 | | Etotal =116.527 grad(E)=0.355 E(BOND)=53.293 E(ANGL)=43.356 | | E(DIHE)=31.882 E(IMPR)=10.599 E(VDW )=40.601 E(ELEC)=72.264 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=10.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00742 0.08051 0.00424 ang. mom. [amu A/ps] : 373386.13308 268538.91811-245266.57740 kin. ener. [Kcal/mol] : 2.29507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1469.211 E(kin)=8397.175 temperature=480.734 | | Etotal =-9866.386 grad(E)=34.566 E(BOND)=2682.700 E(ANGL)=2423.513 | | E(DIHE)=2935.633 E(IMPR)=297.654 E(VDW )=288.561 E(ELEC)=-18623.261 | | E(HARM)=0.000 E(CDIH)=18.020 E(NCS )=0.000 E(NOE )=110.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1986.085 E(kin)=8323.130 temperature=476.495 | | Etotal =-10309.214 grad(E)=33.901 E(BOND)=2560.132 E(ANGL)=2291.913 | | E(DIHE)=2891.258 E(IMPR)=253.985 E(VDW )=319.842 E(ELEC)=-18767.713 | | E(HARM)=0.000 E(CDIH)=20.801 E(NCS )=0.000 E(NOE )=120.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1793.631 E(kin)=8358.798 temperature=478.537 | | Etotal =-10152.430 grad(E)=34.399 E(BOND)=2622.374 E(ANGL)=2319.302 | | E(DIHE)=2899.830 E(IMPR)=263.464 E(VDW )=283.765 E(ELEC)=-18672.940 | | E(HARM)=0.000 E(CDIH)=17.090 E(NCS )=0.000 E(NOE )=114.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.379 E(kin)=52.677 temperature=3.016 | | Etotal =137.305 grad(E)=0.250 E(BOND)=44.759 E(ANGL)=46.468 | | E(DIHE)=19.622 E(IMPR)=12.548 E(VDW )=17.491 E(ELEC)=49.990 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1935.555 E(kin)=8165.504 temperature=467.471 | | Etotal =-10101.059 grad(E)=34.514 E(BOND)=2644.808 E(ANGL)=2301.377 | | E(DIHE)=2911.979 E(IMPR)=247.593 E(VDW )=304.418 E(ELEC)=-18640.754 | | E(HARM)=0.000 E(CDIH)=17.223 E(NCS )=0.000 E(NOE )=112.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1998.476 E(kin)=8288.260 temperature=474.499 | | Etotal =-10286.736 grad(E)=34.159 E(BOND)=2587.096 E(ANGL)=2288.398 | | E(DIHE)=2890.090 E(IMPR)=256.453 E(VDW )=359.617 E(ELEC)=-18787.342 | | E(HARM)=0.000 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=103.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.585 E(kin)=49.853 temperature=2.854 | | Etotal =59.435 grad(E)=0.244 E(BOND)=41.820 E(ANGL)=25.676 | | E(DIHE)=13.972 E(IMPR)=10.298 E(VDW )=28.740 E(ELEC)=57.630 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=8.254 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1896.054 E(kin)=8323.529 temperature=476.518 | | Etotal =-10219.583 grad(E)=34.279 E(BOND)=2604.735 E(ANGL)=2303.850 | | E(DIHE)=2894.960 E(IMPR)=259.958 E(VDW )=321.691 E(ELEC)=-18730.141 | | E(HARM)=0.000 E(CDIH)=16.345 E(NCS )=0.000 E(NOE )=109.018 | | 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)=153.049 E(kin)=62.242 temperature=3.563 | | Etotal =125.308 grad(E)=0.274 E(BOND)=46.768 E(ANGL)=40.596 | | E(DIHE)=17.715 E(IMPR)=12.002 E(VDW )=44.770 E(ELEC)=78.626 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=9.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2110.457 E(kin)=8257.155 temperature=472.718 | | Etotal =-10367.612 grad(E)=34.326 E(BOND)=2619.192 E(ANGL)=2263.675 | | E(DIHE)=2884.155 E(IMPR)=251.202 E(VDW )=297.479 E(ELEC)=-18799.473 | | E(HARM)=0.000 E(CDIH)=15.171 E(NCS )=0.000 E(NOE )=100.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1958.762 E(kin)=8321.323 temperature=476.391 | | Etotal =-10280.086 grad(E)=34.233 E(BOND)=2599.606 E(ANGL)=2277.693 | | E(DIHE)=2898.856 E(IMPR)=245.615 E(VDW )=302.501 E(ELEC)=-18726.236 | | E(HARM)=0.000 E(CDIH)=16.076 E(NCS )=0.000 E(NOE )=105.803 | | 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)=79.147 E(kin)=48.053 temperature=2.751 | | Etotal =102.002 grad(E)=0.207 E(BOND)=38.462 E(ANGL)=25.864 | | E(DIHE)=11.509 E(IMPR)=11.306 E(VDW )=14.762 E(ELEC)=68.825 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=10.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1916.957 E(kin)=8322.794 temperature=476.476 | | Etotal =-10239.750 grad(E)=34.264 E(BOND)=2603.026 E(ANGL)=2295.131 | | E(DIHE)=2896.259 E(IMPR)=255.177 E(VDW )=315.294 E(ELEC)=-18728.839 | | E(HARM)=0.000 E(CDIH)=16.256 E(NCS )=0.000 E(NOE )=107.947 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.301 E(kin)=57.909 temperature=3.315 | | Etotal =121.448 grad(E)=0.255 E(BOND)=44.240 E(ANGL)=38.389 | | E(DIHE)=16.023 E(IMPR)=13.578 E(VDW )=38.610 E(ELEC)=75.523 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=9.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2123.887 E(kin)=8303.670 temperature=475.381 | | Etotal =-10427.557 grad(E)=34.198 E(BOND)=2519.508 E(ANGL)=2259.849 | | E(DIHE)=2916.541 E(IMPR)=230.268 E(VDW )=358.785 E(ELEC)=-18826.293 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=101.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2077.980 E(kin)=8299.510 temperature=475.143 | | Etotal =-10377.490 grad(E)=34.092 E(BOND)=2588.020 E(ANGL)=2294.603 | | E(DIHE)=2892.277 E(IMPR)=245.300 E(VDW )=382.058 E(ELEC)=-18907.588 | | E(HARM)=0.000 E(CDIH)=16.833 E(NCS )=0.000 E(NOE )=111.007 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.741 E(kin)=42.968 temperature=2.460 | | Etotal =52.241 grad(E)=0.166 E(BOND)=36.459 E(ANGL)=42.481 | | E(DIHE)=12.141 E(IMPR)=12.571 E(VDW )=42.058 E(ELEC)=43.783 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=9.729 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1957.212 E(kin)=8316.973 temperature=476.142 | | Etotal =-10274.185 grad(E)=34.221 E(BOND)=2599.274 E(ANGL)=2294.999 | | E(DIHE)=2895.263 E(IMPR)=252.708 E(VDW )=331.985 E(ELEC)=-18773.526 | | E(HARM)=0.000 E(CDIH)=16.400 E(NCS )=0.000 E(NOE )=108.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.011 E(kin)=55.482 temperature=3.176 | | Etotal =123.701 grad(E)=0.247 E(BOND)=42.923 E(ANGL)=39.452 | | E(DIHE)=15.244 E(IMPR)=14.002 E(VDW )=48.949 E(ELEC)=103.672 | | E(HARM)=0.000 E(CDIH)=3.643 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.03355 -0.00415 0.00844 ang. mom. [amu A/ps] : 414972.72612-466699.56460 358799.91179 kin. ener. [Kcal/mol] : 0.42516 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2456.849 E(kin)=7864.982 temperature=450.266 | | Etotal =-10321.831 grad(E)=33.849 E(BOND)=2475.782 E(ANGL)=2317.192 | | E(DIHE)=2916.541 E(IMPR)=322.376 E(VDW )=358.785 E(ELEC)=-18826.293 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=101.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2873.434 E(kin)=7862.682 temperature=450.134 | | Etotal =-10736.116 grad(E)=33.288 E(BOND)=2457.273 E(ANGL)=2185.068 | | E(DIHE)=2882.575 E(IMPR)=280.466 E(VDW )=308.331 E(ELEC)=-18966.312 | | E(HARM)=0.000 E(CDIH)=13.913 E(NCS )=0.000 E(NOE )=102.571 | | 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)=-2699.407 E(kin)=7910.540 temperature=452.874 | | Etotal =-10609.947 grad(E)=33.474 E(BOND)=2504.117 E(ANGL)=2209.680 | | E(DIHE)=2879.978 E(IMPR)=285.908 E(VDW )=298.255 E(ELEC)=-18912.829 | | E(HARM)=0.000 E(CDIH)=16.899 E(NCS )=0.000 E(NOE )=108.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.149 E(kin)=50.814 temperature=2.909 | | Etotal =118.172 grad(E)=0.242 E(BOND)=36.179 E(ANGL)=42.284 | | E(DIHE)=17.297 E(IMPR)=7.813 E(VDW )=17.818 E(ELEC)=64.083 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=7.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3074.615 E(kin)=7882.449 temperature=451.266 | | Etotal =-10957.064 grad(E)=33.208 E(BOND)=2472.777 E(ANGL)=2154.709 | | E(DIHE)=2892.823 E(IMPR)=275.597 E(VDW )=283.790 E(ELEC)=-19146.912 | | E(HARM)=0.000 E(CDIH)=16.499 E(NCS )=0.000 E(NOE )=93.654 | | 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)=-2932.661 E(kin)=7886.495 temperature=451.498 | | Etotal =-10819.156 grad(E)=33.265 E(BOND)=2489.464 E(ANGL)=2170.365 | | E(DIHE)=2893.505 E(IMPR)=281.128 E(VDW )=321.335 E(ELEC)=-19090.463 | | E(HARM)=0.000 E(CDIH)=13.882 E(NCS )=0.000 E(NOE )=101.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.094 E(kin)=47.825 temperature=2.738 | | Etotal =93.708 grad(E)=0.223 E(BOND)=39.715 E(ANGL)=26.332 | | E(DIHE)=10.699 E(IMPR)=7.851 E(VDW )=29.860 E(ELEC)=90.108 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=5.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2816.034 E(kin)=7898.517 temperature=452.186 | | Etotal =-10714.552 grad(E)=33.370 E(BOND)=2496.790 E(ANGL)=2190.023 | | E(DIHE)=2886.742 E(IMPR)=283.518 E(VDW )=309.795 E(ELEC)=-19001.646 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=104.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.376 E(kin)=50.786 temperature=2.907 | | Etotal =149.382 grad(E)=0.255 E(BOND)=38.688 E(ANGL)=40.337 | | E(DIHE)=15.893 E(IMPR)=8.189 E(VDW )=27.161 E(ELEC)=118.328 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=7.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3085.187 E(kin)=7774.218 temperature=445.070 | | Etotal =-10859.405 grad(E)=33.178 E(BOND)=2461.507 E(ANGL)=2167.687 | | E(DIHE)=2887.658 E(IMPR)=289.928 E(VDW )=549.006 E(ELEC)=-19332.025 | | E(HARM)=0.000 E(CDIH)=17.119 E(NCS )=0.000 E(NOE )=99.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3095.942 E(kin)=7858.283 temperature=449.883 | | Etotal =-10954.225 grad(E)=33.148 E(BOND)=2465.517 E(ANGL)=2134.809 | | E(DIHE)=2881.983 E(IMPR)=277.373 E(VDW )=434.586 E(ELEC)=-19268.962 | | E(HARM)=0.000 E(CDIH)=16.114 E(NCS )=0.000 E(NOE )=104.355 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.802 E(kin)=39.776 temperature=2.277 | | Etotal =38.782 grad(E)=0.155 E(BOND)=32.698 E(ANGL)=31.789 | | E(DIHE)=10.162 E(IMPR)=11.935 E(VDW )=60.119 E(ELEC)=57.306 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=10.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2909.337 E(kin)=7885.106 temperature=451.418 | | Etotal =-10794.443 grad(E)=33.296 E(BOND)=2486.366 E(ANGL)=2171.618 | | E(DIHE)=2885.155 E(IMPR)=281.470 E(VDW )=351.392 E(ELEC)=-19090.751 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=104.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.151 E(kin)=51.055 temperature=2.923 | | Etotal =167.759 grad(E)=0.250 E(BOND)=39.643 E(ANGL)=45.815 | | E(DIHE)=14.417 E(IMPR)=10.029 E(VDW )=71.814 E(ELEC)=162.199 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=8.403 | | 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 682827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3160.270 E(kin)=7810.481 temperature=447.146 | | Etotal =-10970.751 grad(E)=33.336 E(BOND)=2496.255 E(ANGL)=2176.259 | | E(DIHE)=2874.754 E(IMPR)=300.533 E(VDW )=357.572 E(ELEC)=-19295.217 | | E(HARM)=0.000 E(CDIH)=8.922 E(NCS )=0.000 E(NOE )=110.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3090.497 E(kin)=7872.339 temperature=450.687 | | Etotal =-10962.836 grad(E)=33.120 E(BOND)=2476.025 E(ANGL)=2166.759 | | E(DIHE)=2887.644 E(IMPR)=284.823 E(VDW )=473.749 E(ELEC)=-19372.532 | | E(HARM)=0.000 E(CDIH)=15.278 E(NCS )=0.000 E(NOE )=105.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.304 E(kin)=51.624 temperature=2.955 | | Etotal =78.724 grad(E)=0.244 E(BOND)=30.559 E(ANGL)=24.439 | | E(DIHE)=9.409 E(IMPR)=13.595 E(VDW )=73.133 E(ELEC)=55.779 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=8.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2954.627 E(kin)=7881.914 temperature=451.235 | | Etotal =-10836.541 grad(E)=33.252 E(BOND)=2483.781 E(ANGL)=2170.403 | | E(DIHE)=2885.778 E(IMPR)=282.308 E(VDW )=381.981 E(ELEC)=-19161.197 | | E(HARM)=0.000 E(CDIH)=15.543 E(NCS )=0.000 E(NOE )=104.861 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.418 E(kin)=51.495 temperature=2.948 | | Etotal =167.253 grad(E)=0.260 E(BOND)=37.844 E(ANGL)=41.570 | | E(DIHE)=13.386 E(IMPR)=11.124 E(VDW )=89.510 E(ELEC)=188.140 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=8.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.04491 0.06114 0.04260 ang. mom. [amu A/ps] : 66412.17652 -49630.72227 -59116.36340 kin. ener. [Kcal/mol] : 2.65048 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3399.267 E(kin)=7435.734 temperature=425.692 | | Etotal =-10835.001 grad(E)=33.030 E(BOND)=2452.479 E(ANGL)=2235.573 | | E(DIHE)=2874.754 E(IMPR)=420.746 E(VDW )=357.572 E(ELEC)=-19295.217 | | E(HARM)=0.000 E(CDIH)=8.922 E(NCS )=0.000 E(NOE )=110.171 | | 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 684438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3910.776 E(kin)=7388.344 temperature=422.979 | | Etotal =-11299.119 grad(E)=32.936 E(BOND)=2454.686 E(ANGL)=2048.912 | | E(DIHE)=2880.236 E(IMPR)=311.423 E(VDW )=391.191 E(ELEC)=-19506.230 | | E(HARM)=0.000 E(CDIH)=16.028 E(NCS )=0.000 E(NOE )=104.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3723.941 E(kin)=7487.132 temperature=428.634 | | Etotal =-11211.073 grad(E)=32.692 E(BOND)=2438.812 E(ANGL)=2100.269 | | E(DIHE)=2875.690 E(IMPR)=331.695 E(VDW )=367.539 E(ELEC)=-19444.712 | | E(HARM)=0.000 E(CDIH)=13.869 E(NCS )=0.000 E(NOE )=105.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.946 E(kin)=53.755 temperature=3.077 | | Etotal =145.026 grad(E)=0.233 E(BOND)=46.104 E(ANGL)=58.163 | | E(DIHE)=9.456 E(IMPR)=32.644 E(VDW )=18.348 E(ELEC)=70.738 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=6.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4064.139 E(kin)=7461.733 temperature=427.180 | | Etotal =-11525.872 grad(E)=32.533 E(BOND)=2455.185 E(ANGL)=1991.641 | | E(DIHE)=2879.717 E(IMPR)=269.256 E(VDW )=420.341 E(ELEC)=-19665.950 | | E(HARM)=0.000 E(CDIH)=14.727 E(NCS )=0.000 E(NOE )=109.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3996.105 E(kin)=7442.990 temperature=426.107 | | Etotal =-11439.095 grad(E)=32.462 E(BOND)=2421.414 E(ANGL)=2027.357 | | E(DIHE)=2859.254 E(IMPR)=290.988 E(VDW )=460.185 E(ELEC)=-19621.567 | | E(HARM)=0.000 E(CDIH)=16.038 E(NCS )=0.000 E(NOE )=107.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.026 E(kin)=31.847 temperature=1.823 | | Etotal =49.794 grad(E)=0.206 E(BOND)=30.987 E(ANGL)=32.773 | | E(DIHE)=12.248 E(IMPR)=13.763 E(VDW )=41.696 E(ELEC)=63.852 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=5.038 | | 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)=-3860.023 E(kin)=7465.061 temperature=427.371 | | Etotal =-11325.084 grad(E)=32.577 E(BOND)=2430.113 E(ANGL)=2063.813 | | E(DIHE)=2867.472 E(IMPR)=311.342 E(VDW )=413.862 E(ELEC)=-19533.139 | | E(HARM)=0.000 E(CDIH)=14.954 E(NCS )=0.000 E(NOE )=106.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.818 E(kin)=49.387 temperature=2.827 | | Etotal =157.336 grad(E)=0.248 E(BOND)=40.232 E(ANGL)=59.645 | | E(DIHE)=13.684 E(IMPR)=32.277 E(VDW )=56.422 E(ELEC)=111.175 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=5.929 | | 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 686260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4185.104 E(kin)=7434.779 temperature=425.637 | | Etotal =-11619.884 grad(E)=32.166 E(BOND)=2433.313 E(ANGL)=1996.056 | | E(DIHE)=2865.622 E(IMPR)=283.019 E(VDW )=464.008 E(ELEC)=-19776.711 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=107.024 | | 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)=-4159.190 E(kin)=7437.550 temperature=425.796 | | Etotal =-11596.740 grad(E)=32.313 E(BOND)=2405.675 E(ANGL)=2044.625 | | E(DIHE)=2869.683 E(IMPR)=282.148 E(VDW )=442.845 E(ELEC)=-19758.320 | | E(HARM)=0.000 E(CDIH)=15.634 E(NCS )=0.000 E(NOE )=100.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.432 E(kin)=47.170 temperature=2.700 | | Etotal =52.047 grad(E)=0.285 E(BOND)=44.479 E(ANGL)=29.717 | | E(DIHE)=14.305 E(IMPR)=10.895 E(VDW )=36.346 E(ELEC)=48.854 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=7.923 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3959.745 E(kin)=7455.891 temperature=426.846 | | Etotal =-11415.636 grad(E)=32.489 E(BOND)=2421.967 E(ANGL)=2057.417 | | E(DIHE)=2868.209 E(IMPR)=301.611 E(VDW )=423.523 E(ELEC)=-19608.199 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=104.656 | | 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 150 steps ----------------------- | E(kin)+E(total)=206.489 E(kin)=50.358 temperature=2.883 | | Etotal =183.862 grad(E)=0.289 E(BOND)=43.258 E(ANGL)=52.420 | | E(DIHE)=13.933 E(IMPR)=30.389 E(VDW )=52.434 E(ELEC)=142.491 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=7.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4196.256 E(kin)=7394.156 temperature=423.312 | | Etotal =-11590.411 grad(E)=32.497 E(BOND)=2418.275 E(ANGL)=2008.710 | | E(DIHE)=2888.673 E(IMPR)=270.349 E(VDW )=450.949 E(ELEC)=-19746.116 | | E(HARM)=0.000 E(CDIH)=17.174 E(NCS )=0.000 E(NOE )=101.573 | | 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)=-4190.022 E(kin)=7424.200 temperature=425.032 | | Etotal =-11614.222 grad(E)=32.301 E(BOND)=2410.354 E(ANGL)=2019.046 | | E(DIHE)=2879.808 E(IMPR)=288.862 E(VDW )=501.149 E(ELEC)=-19839.284 | | E(HARM)=0.000 E(CDIH)=15.879 E(NCS )=0.000 E(NOE )=109.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.891 E(kin)=46.641 temperature=2.670 | | Etotal =48.029 grad(E)=0.280 E(BOND)=42.905 E(ANGL)=39.144 | | E(DIHE)=16.835 E(IMPR)=8.439 E(VDW )=36.803 E(ELEC)=41.689 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=5.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4017.314 E(kin)=7447.968 temperature=426.392 | | Etotal =-11465.282 grad(E)=32.442 E(BOND)=2419.064 E(ANGL)=2047.824 | | E(DIHE)=2871.109 E(IMPR)=298.423 E(VDW )=442.930 E(ELEC)=-19665.971 | | E(HARM)=0.000 E(CDIH)=15.355 E(NCS )=0.000 E(NOE )=105.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.900 E(kin)=51.323 temperature=2.938 | | Etotal =182.551 grad(E)=0.298 E(BOND)=43.462 E(ANGL)=52.154 | | E(DIHE)=15.546 E(IMPR)=27.219 E(VDW )=59.417 E(ELEC)=160.233 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=7.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.01677 -0.04909 0.00289 ang. mom. [amu A/ps] : 80189.75292 94649.51322 -7997.40641 kin. ener. [Kcal/mol] : 0.94527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4465.823 E(kin)=7001.472 temperature=400.831 | | Etotal =-11467.295 grad(E)=32.245 E(BOND)=2378.120 E(ANGL)=2063.842 | | E(DIHE)=2888.673 E(IMPR)=378.489 E(VDW )=450.949 E(ELEC)=-19746.116 | | E(HARM)=0.000 E(CDIH)=17.174 E(NCS )=0.000 E(NOE )=101.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5116.785 E(kin)=7087.398 temperature=405.750 | | Etotal =-12204.183 grad(E)=31.142 E(BOND)=2315.993 E(ANGL)=1889.662 | | E(DIHE)=2875.862 E(IMPR)=281.998 E(VDW )=590.641 E(ELEC)=-20287.485 | | E(HARM)=0.000 E(CDIH)=14.907 E(NCS )=0.000 E(NOE )=114.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4816.909 E(kin)=7068.533 temperature=404.670 | | Etotal =-11885.441 grad(E)=31.708 E(BOND)=2361.653 E(ANGL)=1956.105 | | E(DIHE)=2881.239 E(IMPR)=325.309 E(VDW )=503.795 E(ELEC)=-20031.565 | | E(HARM)=0.000 E(CDIH)=14.401 E(NCS )=0.000 E(NOE )=103.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.529 E(kin)=36.576 temperature=2.094 | | Etotal =173.182 grad(E)=0.260 E(BOND)=39.735 E(ANGL)=47.570 | | E(DIHE)=9.315 E(IMPR)=18.708 E(VDW )=53.356 E(ELEC)=162.586 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=9.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5246.034 E(kin)=6981.223 temperature=399.671 | | Etotal =-12227.257 grad(E)=31.438 E(BOND)=2364.690 E(ANGL)=1898.077 | | E(DIHE)=2901.870 E(IMPR)=287.260 E(VDW )=568.510 E(ELEC)=-20367.771 | | E(HARM)=0.000 E(CDIH)=17.169 E(NCS )=0.000 E(NOE )=102.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5172.100 E(kin)=7001.334 temperature=400.823 | | Etotal =-12173.434 grad(E)=31.315 E(BOND)=2311.822 E(ANGL)=1915.349 | | E(DIHE)=2874.856 E(IMPR)=295.581 E(VDW )=534.940 E(ELEC)=-20224.029 | | E(HARM)=0.000 E(CDIH)=16.739 E(NCS )=0.000 E(NOE )=101.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.860 E(kin)=41.622 temperature=2.383 | | Etotal =53.474 grad(E)=0.257 E(BOND)=38.293 E(ANGL)=31.828 | | E(DIHE)=11.207 E(IMPR)=11.218 E(VDW )=35.121 E(ELEC)=65.803 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=7.940 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4994.505 E(kin)=7034.933 temperature=402.746 | | Etotal =-12029.438 grad(E)=31.511 E(BOND)=2336.737 E(ANGL)=1935.727 | | E(DIHE)=2878.047 E(IMPR)=310.445 E(VDW )=519.367 E(ELEC)=-20127.797 | | E(HARM)=0.000 E(CDIH)=15.570 E(NCS )=0.000 E(NOE )=102.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=220.362 E(kin)=51.614 temperature=2.955 | | Etotal =192.771 grad(E)=0.325 E(BOND)=46.297 E(ANGL)=45.312 | | E(DIHE)=10.788 E(IMPR)=21.421 E(VDW )=47.777 E(ELEC)=156.980 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=9.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5287.928 E(kin)=7061.231 temperature=404.252 | | Etotal =-12349.158 grad(E)=31.092 E(BOND)=2255.212 E(ANGL)=1901.894 | | E(DIHE)=2849.725 E(IMPR)=314.360 E(VDW )=530.630 E(ELEC)=-20309.214 | | E(HARM)=0.000 E(CDIH)=11.515 E(NCS )=0.000 E(NOE )=96.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5228.656 E(kin)=6993.702 temperature=400.386 | | Etotal =-12222.358 grad(E)=31.274 E(BOND)=2316.122 E(ANGL)=1904.494 | | E(DIHE)=2866.602 E(IMPR)=308.650 E(VDW )=551.928 E(ELEC)=-20291.137 | | E(HARM)=0.000 E(CDIH)=14.288 E(NCS )=0.000 E(NOE )=106.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.606 E(kin)=49.122 temperature=2.812 | | Etotal =60.239 grad(E)=0.165 E(BOND)=38.154 E(ANGL)=24.267 | | E(DIHE)=18.912 E(IMPR)=10.855 E(VDW )=30.977 E(ELEC)=35.558 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=6.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5072.555 E(kin)=7021.189 temperature=401.959 | | Etotal =-12093.744 grad(E)=31.432 E(BOND)=2329.866 E(ANGL)=1925.316 | | E(DIHE)=2874.232 E(IMPR)=309.847 E(VDW )=530.221 E(ELEC)=-20182.244 | | E(HARM)=0.000 E(CDIH)=15.143 E(NCS )=0.000 E(NOE )=103.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.922 E(kin)=54.389 temperature=3.114 | | Etotal =185.078 grad(E)=0.303 E(BOND)=44.817 E(ANGL)=42.212 | | E(DIHE)=15.030 E(IMPR)=18.598 E(VDW )=45.577 E(ELEC)=150.927 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=8.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5199.481 E(kin)=6979.757 temperature=399.587 | | Etotal =-12179.238 grad(E)=31.653 E(BOND)=2338.812 E(ANGL)=1915.821 | | E(DIHE)=2862.191 E(IMPR)=319.502 E(VDW )=599.792 E(ELEC)=-20321.278 | | E(HARM)=0.000 E(CDIH)=12.485 E(NCS )=0.000 E(NOE )=93.436 | | 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)=-5249.511 E(kin)=6975.019 temperature=399.316 | | Etotal =-12224.530 grad(E)=31.275 E(BOND)=2313.614 E(ANGL)=1910.479 | | E(DIHE)=2862.244 E(IMPR)=308.948 E(VDW )=573.739 E(ELEC)=-20307.881 | | E(HARM)=0.000 E(CDIH)=14.081 E(NCS )=0.000 E(NOE )=100.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.490 E(kin)=30.316 temperature=1.736 | | Etotal =46.541 grad(E)=0.154 E(BOND)=32.326 E(ANGL)=22.683 | | E(DIHE)=11.986 E(IMPR)=9.992 E(VDW )=43.936 E(ELEC)=36.643 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=6.464 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5116.794 E(kin)=7009.647 temperature=401.299 | | Etotal =-12126.441 grad(E)=31.393 E(BOND)=2325.803 E(ANGL)=1921.607 | | E(DIHE)=2871.235 E(IMPR)=309.622 E(VDW )=541.101 E(ELEC)=-20213.653 | | E(HARM)=0.000 E(CDIH)=14.877 E(NCS )=0.000 E(NOE )=102.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.861 E(kin)=53.367 temperature=3.055 | | Etotal =171.579 grad(E)=0.282 E(BOND)=42.629 E(ANGL)=38.811 | | E(DIHE)=15.241 E(IMPR)=16.868 E(VDW )=48.945 E(ELEC)=142.757 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=8.142 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.03222 -0.02939 0.01922 ang. mom. [amu A/ps] :-174528.64552-137002.72912 -38188.62541 kin. ener. [Kcal/mol] : 0.79520 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5358.663 E(kin)=6674.496 temperature=382.111 | | Etotal =-12033.158 grad(E)=31.543 E(BOND)=2302.277 E(ANGL)=1970.635 | | E(DIHE)=2862.191 E(IMPR)=447.304 E(VDW )=599.792 E(ELEC)=-20321.278 | | E(HARM)=0.000 E(CDIH)=12.485 E(NCS )=0.000 E(NOE )=93.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6016.069 E(kin)=6558.139 temperature=375.450 | | Etotal =-12574.208 grad(E)=30.630 E(BOND)=2205.897 E(ANGL)=1844.650 | | E(DIHE)=2892.074 E(IMPR)=320.543 E(VDW )=542.173 E(ELEC)=-20492.533 | | E(HARM)=0.000 E(CDIH)=14.934 E(NCS )=0.000 E(NOE )=98.053 | | 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)=-5795.376 E(kin)=6628.317 temperature=379.468 | | Etotal =-12423.693 grad(E)=30.817 E(BOND)=2253.758 E(ANGL)=1840.392 | | E(DIHE)=2874.771 E(IMPR)=332.613 E(VDW )=586.638 E(ELEC)=-20431.194 | | E(HARM)=0.000 E(CDIH)=16.556 E(NCS )=0.000 E(NOE )=102.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=197.681 E(kin)=56.065 temperature=3.210 | | Etotal =156.991 grad(E)=0.271 E(BOND)=48.084 E(ANGL)=43.377 | | E(DIHE)=13.532 E(IMPR)=27.777 E(VDW )=33.610 E(ELEC)=43.176 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=6.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6162.690 E(kin)=6575.479 temperature=376.443 | | Etotal =-12738.170 grad(E)=30.365 E(BOND)=2249.148 E(ANGL)=1767.242 | | E(DIHE)=2893.869 E(IMPR)=321.758 E(VDW )=666.166 E(ELEC)=-20764.767 | | E(HARM)=0.000 E(CDIH)=17.799 E(NCS )=0.000 E(NOE )=110.615 | | 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)=-6120.640 E(kin)=6568.345 temperature=376.034 | | Etotal =-12688.986 grad(E)=30.440 E(BOND)=2225.888 E(ANGL)=1806.042 | | E(DIHE)=2876.446 E(IMPR)=316.538 E(VDW )=606.729 E(ELEC)=-20642.967 | | E(HARM)=0.000 E(CDIH)=16.035 E(NCS )=0.000 E(NOE )=106.304 | | 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)=58.105 E(kin)=35.545 temperature=2.035 | | Etotal =57.530 grad(E)=0.181 E(BOND)=33.007 E(ANGL)=30.311 | | E(DIHE)=8.602 E(IMPR)=11.312 E(VDW )=55.430 E(ELEC)=96.571 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=5.687 | | 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)=-5958.008 E(kin)=6598.331 temperature=377.751 | | Etotal =-12556.339 grad(E)=30.629 E(BOND)=2239.823 E(ANGL)=1823.217 | | E(DIHE)=2875.609 E(IMPR)=324.575 E(VDW )=596.683 E(ELEC)=-20537.081 | | E(HARM)=0.000 E(CDIH)=16.295 E(NCS )=0.000 E(NOE )=104.538 | | 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 100 steps ----------------------- | E(kin)+E(total)=218.349 E(kin)=55.700 temperature=3.189 | | Etotal =177.688 grad(E)=0.298 E(BOND)=43.531 E(ANGL)=41.172 | | E(DIHE)=11.369 E(IMPR)=22.679 E(VDW )=46.925 E(ELEC)=129.642 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=6.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6326.623 E(kin)=6593.750 temperature=377.489 | | Etotal =-12920.373 grad(E)=29.874 E(BOND)=2191.337 E(ANGL)=1759.312 | | E(DIHE)=2854.578 E(IMPR)=307.688 E(VDW )=492.235 E(ELEC)=-20665.864 | | E(HARM)=0.000 E(CDIH)=24.827 E(NCS )=0.000 E(NOE )=115.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6219.973 E(kin)=6570.863 temperature=376.178 | | Etotal =-12790.836 grad(E)=30.308 E(BOND)=2205.131 E(ANGL)=1804.188 | | E(DIHE)=2858.268 E(IMPR)=319.404 E(VDW )=552.765 E(ELEC)=-20654.463 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=106.998 | | 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)=43.923 E(kin)=28.809 temperature=1.649 | | Etotal =60.687 grad(E)=0.186 E(BOND)=25.166 E(ANGL)=31.247 | | E(DIHE)=12.155 E(IMPR)=10.346 E(VDW )=57.750 E(ELEC)=46.634 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=6.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6045.330 E(kin)=6589.175 temperature=377.227 | | Etotal =-12634.505 grad(E)=30.522 E(BOND)=2228.259 E(ANGL)=1816.874 | | E(DIHE)=2869.829 E(IMPR)=322.852 E(VDW )=582.044 E(ELEC)=-20576.208 | | E(HARM)=0.000 E(CDIH)=16.488 E(NCS )=0.000 E(NOE )=105.358 | | 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)=218.352 E(kin)=50.127 temperature=2.870 | | Etotal =185.731 grad(E)=0.306 E(BOND)=41.736 E(ANGL)=39.192 | | E(DIHE)=14.221 E(IMPR)=19.609 E(VDW )=54.848 E(ELEC)=122.440 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=6.446 | | 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 697031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6303.907 E(kin)=6525.976 temperature=373.609 | | Etotal =-12829.883 grad(E)=30.559 E(BOND)=2218.930 E(ANGL)=1833.981 | | E(DIHE)=2867.052 E(IMPR)=344.167 E(VDW )=724.232 E(ELEC)=-20915.079 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=86.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6306.989 E(kin)=6547.288 temperature=374.829 | | Etotal =-12854.277 grad(E)=30.222 E(BOND)=2210.356 E(ANGL)=1784.403 | | E(DIHE)=2868.609 E(IMPR)=316.095 E(VDW )=634.968 E(ELEC)=-20791.017 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=107.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.198 E(kin)=42.182 temperature=2.415 | | Etotal =45.107 grad(E)=0.350 E(BOND)=36.614 E(ANGL)=27.269 | | E(DIHE)=7.528 E(IMPR)=8.928 E(VDW )=89.168 E(ELEC)=89.683 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=10.249 | | 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)=-6110.745 E(kin)=6578.703 temperature=376.627 | | Etotal =-12689.448 grad(E)=30.447 E(BOND)=2223.783 E(ANGL)=1808.756 | | E(DIHE)=2869.524 E(IMPR)=321.162 E(VDW )=595.275 E(ELEC)=-20629.910 | | E(HARM)=0.000 E(CDIH)=16.116 E(NCS )=0.000 E(NOE )=105.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=220.592 E(kin)=51.559 temperature=2.952 | | Etotal =188.247 grad(E)=0.343 E(BOND)=41.251 E(ANGL)=39.187 | | E(DIHE)=12.889 E(IMPR)=17.801 E(VDW )=69.059 E(ELEC)=148.007 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=7.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.03121 0.02568 0.06395 ang. mom. [amu A/ps] : 187351.54407 41658.37756 127882.70711 kin. ener. [Kcal/mol] : 2.00406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6635.704 E(kin)=6042.540 temperature=345.932 | | Etotal =-12678.244 grad(E)=30.500 E(BOND)=2181.457 E(ANGL)=1885.427 | | E(DIHE)=2867.052 E(IMPR)=481.834 E(VDW )=724.232 E(ELEC)=-20915.079 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=86.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7081.015 E(kin)=6091.955 temperature=348.761 | | Etotal =-13172.970 grad(E)=29.765 E(BOND)=2150.502 E(ANGL)=1746.284 | | E(DIHE)=2841.979 E(IMPR)=344.946 E(VDW )=705.795 E(ELEC)=-21076.919 | | E(HARM)=0.000 E(CDIH)=12.937 E(NCS )=0.000 E(NOE )=101.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6902.785 E(kin)=6168.927 temperature=353.168 | | Etotal =-13071.712 grad(E)=29.540 E(BOND)=2150.125 E(ANGL)=1732.594 | | E(DIHE)=2865.166 E(IMPR)=354.032 E(VDW )=669.201 E(ELEC)=-20959.220 | | E(HARM)=0.000 E(CDIH)=16.886 E(NCS )=0.000 E(NOE )=99.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.068 E(kin)=46.573 temperature=2.666 | | Etotal =128.519 grad(E)=0.346 E(BOND)=44.529 E(ANGL)=46.335 | | E(DIHE)=8.574 E(IMPR)=27.774 E(VDW )=30.639 E(ELEC)=55.871 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=7.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7206.453 E(kin)=6129.832 temperature=350.930 | | Etotal =-13336.285 grad(E)=29.227 E(BOND)=2166.993 E(ANGL)=1697.714 | | E(DIHE)=2866.981 E(IMPR)=296.895 E(VDW )=689.338 E(ELEC)=-21176.964 | | E(HARM)=0.000 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=106.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7140.719 E(kin)=6129.397 temperature=350.905 | | Etotal =-13270.116 grad(E)=29.218 E(BOND)=2116.901 E(ANGL)=1693.926 | | E(DIHE)=2856.876 E(IMPR)=322.690 E(VDW )=679.824 E(ELEC)=-21062.747 | | E(HARM)=0.000 E(CDIH)=15.477 E(NCS )=0.000 E(NOE )=106.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.769 E(kin)=38.502 temperature=2.204 | | Etotal =49.437 grad(E)=0.320 E(BOND)=34.150 E(ANGL)=31.936 | | E(DIHE)=9.068 E(IMPR)=15.828 E(VDW )=19.449 E(ELEC)=38.893 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=7.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7021.752 E(kin)=6149.162 temperature=352.036 | | Etotal =-13170.914 grad(E)=29.379 E(BOND)=2133.513 E(ANGL)=1713.260 | | E(DIHE)=2861.021 E(IMPR)=338.361 E(VDW )=674.512 E(ELEC)=-21010.983 | | E(HARM)=0.000 E(CDIH)=16.181 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.854 E(kin)=47.078 temperature=2.695 | | Etotal =139.002 grad(E)=0.370 E(BOND)=43.017 E(ANGL)=44.240 | | E(DIHE)=9.749 E(IMPR)=27.505 E(VDW )=26.205 E(ELEC)=70.687 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=8.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7211.364 E(kin)=6127.867 temperature=350.817 | | Etotal =-13339.231 grad(E)=28.821 E(BOND)=2135.653 E(ANGL)=1710.230 | | E(DIHE)=2866.235 E(IMPR)=311.292 E(VDW )=767.727 E(ELEC)=-21252.319 | | E(HARM)=0.000 E(CDIH)=15.564 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)=-7253.791 E(kin)=6113.426 temperature=349.990 | | Etotal =-13367.217 grad(E)=29.058 E(BOND)=2111.185 E(ANGL)=1674.230 | | E(DIHE)=2865.060 E(IMPR)=312.604 E(VDW )=741.125 E(ELEC)=-21192.566 | | E(HARM)=0.000 E(CDIH)=14.942 E(NCS )=0.000 E(NOE )=106.203 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.811 E(kin)=34.215 temperature=1.959 | | Etotal =38.175 grad(E)=0.236 E(BOND)=31.783 E(ANGL)=29.168 | | E(DIHE)=7.257 E(IMPR)=9.505 E(VDW )=21.743 E(ELEC)=33.308 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=6.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7099.098 E(kin)=6137.250 temperature=351.354 | | Etotal =-13236.348 grad(E)=29.272 E(BOND)=2126.071 E(ANGL)=1700.250 | | E(DIHE)=2862.367 E(IMPR)=329.775 E(VDW )=696.717 E(ELEC)=-21071.511 | | E(HARM)=0.000 E(CDIH)=15.768 E(NCS )=0.000 E(NOE )=104.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.775 E(kin)=46.385 temperature=2.656 | | Etotal =148.088 grad(E)=0.364 E(BOND)=41.002 E(ANGL)=43.897 | | E(DIHE)=9.195 E(IMPR)=26.113 E(VDW )=40.018 E(ELEC)=105.014 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=7.646 | | 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 706681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7266.966 E(kin)=6134.604 temperature=351.203 | | Etotal =-13401.570 grad(E)=28.854 E(BOND)=2157.545 E(ANGL)=1629.536 | | E(DIHE)=2863.197 E(IMPR)=337.053 E(VDW )=692.457 E(ELEC)=-21198.392 | | E(HARM)=0.000 E(CDIH)=12.581 E(NCS )=0.000 E(NOE )=104.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7255.190 E(kin)=6120.759 temperature=350.410 | | Etotal =-13375.948 grad(E)=29.080 E(BOND)=2124.074 E(ANGL)=1687.115 | | E(DIHE)=2869.976 E(IMPR)=314.627 E(VDW )=799.645 E(ELEC)=-21283.087 | | E(HARM)=0.000 E(CDIH)=13.215 E(NCS )=0.000 E(NOE )=98.486 | | 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)=24.902 E(kin)=36.558 temperature=2.093 | | Etotal =38.699 grad(E)=0.197 E(BOND)=33.521 E(ANGL)=27.071 | | E(DIHE)=5.692 E(IMPR)=13.420 E(VDW )=57.081 E(ELEC)=58.237 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=7.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7138.121 E(kin)=6133.127 temperature=351.118 | | Etotal =-13271.248 grad(E)=29.224 E(BOND)=2125.571 E(ANGL)=1696.966 | | E(DIHE)=2864.270 E(IMPR)=325.988 E(VDW )=722.449 E(ELEC)=-21124.405 | | E(HARM)=0.000 E(CDIH)=15.130 E(NCS )=0.000 E(NOE )=102.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.515 E(kin)=44.708 temperature=2.560 | | Etotal =143.094 grad(E)=0.341 E(BOND)=39.275 E(ANGL)=40.752 | | E(DIHE)=9.075 E(IMPR)=24.484 E(VDW )=63.262 E(ELEC)=132.334 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=8.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.02673 -0.01597 -0.00185 ang. mom. [amu A/ps] : 264542.96555 34149.89162 -10121.49423 kin. ener. [Kcal/mol] : 0.34064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7592.815 E(kin)=5660.589 temperature=324.066 | | Etotal =-13253.404 grad(E)=28.888 E(BOND)=2122.100 E(ANGL)=1678.326 | | E(DIHE)=2863.197 E(IMPR)=471.875 E(VDW )=692.457 E(ELEC)=-21198.392 | | E(HARM)=0.000 E(CDIH)=12.581 E(NCS )=0.000 E(NOE )=104.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8062.455 E(kin)=5706.158 temperature=326.675 | | Etotal =-13768.613 grad(E)=27.833 E(BOND)=2044.075 E(ANGL)=1545.853 | | E(DIHE)=2878.520 E(IMPR)=305.831 E(VDW )=683.919 E(ELEC)=-21344.683 | | E(HARM)=0.000 E(CDIH)=18.658 E(NCS )=0.000 E(NOE )=99.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7860.564 E(kin)=5734.326 temperature=328.287 | | Etotal =-13594.890 grad(E)=28.360 E(BOND)=2028.861 E(ANGL)=1610.741 | | E(DIHE)=2869.822 E(IMPR)=321.213 E(VDW )=692.760 E(ELEC)=-21233.692 | | E(HARM)=0.000 E(CDIH)=14.547 E(NCS )=0.000 E(NOE )=100.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.103 E(kin)=55.134 temperature=3.156 | | Etotal =146.964 grad(E)=0.411 E(BOND)=37.613 E(ANGL)=50.841 | | E(DIHE)=7.241 E(IMPR)=34.100 E(VDW )=11.307 E(ELEC)=66.273 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=10.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8259.707 E(kin)=5716.475 temperature=327.265 | | Etotal =-13976.182 grad(E)=27.388 E(BOND)=1943.735 E(ANGL)=1572.600 | | E(DIHE)=2859.098 E(IMPR)=337.802 E(VDW )=754.792 E(ELEC)=-21570.029 | | E(HARM)=0.000 E(CDIH)=17.818 E(NCS )=0.000 E(NOE )=108.002 | | 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)=-8150.215 E(kin)=5701.257 temperature=326.394 | | Etotal =-13851.472 grad(E)=27.970 E(BOND)=1994.132 E(ANGL)=1586.843 | | E(DIHE)=2863.206 E(IMPR)=309.495 E(VDW )=709.416 E(ELEC)=-21430.826 | | E(HARM)=0.000 E(CDIH)=13.352 E(NCS )=0.000 E(NOE )=102.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.341 E(kin)=30.417 temperature=1.741 | | Etotal =63.985 grad(E)=0.223 E(BOND)=38.887 E(ANGL)=27.230 | | E(DIHE)=8.953 E(IMPR)=14.704 E(VDW )=18.702 E(ELEC)=77.482 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=6.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8005.389 E(kin)=5717.792 temperature=327.341 | | Etotal =-13723.181 grad(E)=28.165 E(BOND)=2011.497 E(ANGL)=1598.792 | | E(DIHE)=2866.514 E(IMPR)=315.354 E(VDW )=701.088 E(ELEC)=-21332.259 | | E(HARM)=0.000 E(CDIH)=13.949 E(NCS )=0.000 E(NOE )=101.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.270 E(kin)=47.496 temperature=2.719 | | Etotal =171.187 grad(E)=0.384 E(BOND)=42.012 E(ANGL)=42.496 | | E(DIHE)=8.788 E(IMPR)=26.904 E(VDW )=17.555 E(ELEC)=122.119 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=8.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8363.906 E(kin)=5717.919 temperature=327.348 | | Etotal =-14081.825 grad(E)=27.473 E(BOND)=1952.229 E(ANGL)=1528.577 | | E(DIHE)=2858.073 E(IMPR)=314.996 E(VDW )=852.671 E(ELEC)=-21704.387 | | E(HARM)=0.000 E(CDIH)=13.108 E(NCS )=0.000 E(NOE )=102.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8291.548 E(kin)=5690.210 temperature=325.762 | | Etotal =-13981.758 grad(E)=27.820 E(BOND)=1988.906 E(ANGL)=1553.575 | | E(DIHE)=2869.313 E(IMPR)=310.612 E(VDW )=814.213 E(ELEC)=-21632.717 | | E(HARM)=0.000 E(CDIH)=13.716 E(NCS )=0.000 E(NOE )=100.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.984 E(kin)=38.975 temperature=2.231 | | Etotal =53.096 grad(E)=0.277 E(BOND)=39.940 E(ANGL)=38.682 | | E(DIHE)=8.072 E(IMPR)=10.910 E(VDW )=44.166 E(ELEC)=68.286 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=5.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8100.775 E(kin)=5708.598 temperature=326.814 | | Etotal =-13809.373 grad(E)=28.050 E(BOND)=2003.966 E(ANGL)=1583.720 | | E(DIHE)=2867.447 E(IMPR)=313.773 E(VDW )=738.796 E(ELEC)=-21432.412 | | E(HARM)=0.000 E(CDIH)=13.872 E(NCS )=0.000 E(NOE )=101.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.421 E(kin)=46.683 temperature=2.673 | | Etotal =187.975 grad(E)=0.388 E(BOND)=42.683 E(ANGL)=46.444 | | E(DIHE)=8.657 E(IMPR)=22.961 E(VDW )=60.824 E(ELEC)=177.644 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=8.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8408.272 E(kin)=5707.653 temperature=326.760 | | Etotal =-14115.925 grad(E)=27.498 E(BOND)=1934.151 E(ANGL)=1544.777 | | E(DIHE)=2868.449 E(IMPR)=315.127 E(VDW )=963.902 E(ELEC)=-21854.356 | | E(HARM)=0.000 E(CDIH)=8.751 E(NCS )=0.000 E(NOE )=103.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8393.428 E(kin)=5682.752 temperature=325.335 | | Etotal =-14076.180 grad(E)=27.651 E(BOND)=1976.439 E(ANGL)=1551.546 | | E(DIHE)=2871.245 E(IMPR)=316.717 E(VDW )=887.029 E(ELEC)=-21791.268 | | E(HARM)=0.000 E(CDIH)=13.291 E(NCS )=0.000 E(NOE )=98.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.265 E(kin)=32.346 temperature=1.852 | | Etotal =32.139 grad(E)=0.177 E(BOND)=34.101 E(ANGL)=24.384 | | E(DIHE)=6.860 E(IMPR)=7.962 E(VDW )=40.016 E(ELEC)=57.692 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=4.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8173.938 E(kin)=5702.136 temperature=326.444 | | Etotal =-13876.075 grad(E)=27.950 E(BOND)=1997.084 E(ANGL)=1575.676 | | E(DIHE)=2868.396 E(IMPR)=314.509 E(VDW )=775.854 E(ELEC)=-21522.126 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=100.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.112 E(kin)=44.959 temperature=2.574 | | Etotal =200.266 grad(E)=0.388 E(BOND)=42.417 E(ANGL)=44.278 | | E(DIHE)=8.407 E(IMPR)=20.320 E(VDW )=85.410 E(ELEC)=220.559 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=7.340 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.01220 -0.02057 -0.01990 ang. mom. [amu A/ps] : -92941.38927 -16487.10201 48720.81664 kin. ener. [Kcal/mol] : 0.33890 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8769.536 E(kin)=5206.728 temperature=298.082 | | Etotal =-13976.264 grad(E)=27.654 E(BOND)=1903.314 E(ANGL)=1591.456 | | E(DIHE)=2868.449 E(IMPR)=438.947 E(VDW )=963.902 E(ELEC)=-21854.356 | | E(HARM)=0.000 E(CDIH)=8.751 E(NCS )=0.000 E(NOE )=103.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9227.919 E(kin)=5284.913 temperature=302.558 | | Etotal =-14512.832 grad(E)=26.939 E(BOND)=1866.814 E(ANGL)=1479.185 | | E(DIHE)=2859.647 E(IMPR)=295.624 E(VDW )=930.860 E(ELEC)=-22064.273 | | E(HARM)=0.000 E(CDIH)=14.184 E(NCS )=0.000 E(NOE )=105.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9044.976 E(kin)=5297.868 temperature=303.300 | | Etotal =-14342.843 grad(E)=27.198 E(BOND)=1913.061 E(ANGL)=1507.121 | | E(DIHE)=2881.054 E(IMPR)=305.164 E(VDW )=885.806 E(ELEC)=-21942.874 | | E(HARM)=0.000 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=97.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.553 E(kin)=43.056 temperature=2.465 | | Etotal =133.551 grad(E)=0.222 E(BOND)=24.883 E(ANGL)=32.232 | | E(DIHE)=12.468 E(IMPR)=26.451 E(VDW )=34.314 E(ELEC)=63.357 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=5.575 | | 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 715812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9340.723 E(kin)=5231.093 temperature=299.477 | | Etotal =-14571.816 grad(E)=26.850 E(BOND)=1886.620 E(ANGL)=1497.931 | | E(DIHE)=2857.082 E(IMPR)=273.961 E(VDW )=851.488 E(ELEC)=-22062.070 | | E(HARM)=0.000 E(CDIH)=13.766 E(NCS )=0.000 E(NOE )=109.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9267.030 E(kin)=5253.060 temperature=300.735 | | Etotal =-14520.090 grad(E)=26.899 E(BOND)=1886.604 E(ANGL)=1484.069 | | E(DIHE)=2864.695 E(IMPR)=291.240 E(VDW )=884.839 E(ELEC)=-22041.065 | | E(HARM)=0.000 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=97.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.122 E(kin)=32.253 temperature=1.846 | | Etotal =57.555 grad(E)=0.156 E(BOND)=25.250 E(ANGL)=20.403 | | E(DIHE)=6.160 E(IMPR)=10.966 E(VDW )=30.212 E(ELEC)=34.895 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=4.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9156.003 E(kin)=5275.464 temperature=302.018 | | Etotal =-14431.467 grad(E)=27.049 E(BOND)=1899.832 E(ANGL)=1495.595 | | E(DIHE)=2872.874 E(IMPR)=298.202 E(VDW )=885.322 E(ELEC)=-21991.970 | | E(HARM)=0.000 E(CDIH)=11.125 E(NCS )=0.000 E(NOE )=97.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.093 E(kin)=44.147 temperature=2.527 | | Etotal =135.751 grad(E)=0.243 E(BOND)=28.344 E(ANGL)=29.334 | | E(DIHE)=12.791 E(IMPR)=21.411 E(VDW )=32.332 E(ELEC)=70.896 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=5.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9435.315 E(kin)=5233.519 temperature=299.616 | | Etotal =-14668.834 grad(E)=26.703 E(BOND)=1850.406 E(ANGL)=1452.339 | | E(DIHE)=2880.129 E(IMPR)=286.542 E(VDW )=832.025 E(ELEC)=-22107.637 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=115.729 | | 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)=-9356.081 E(kin)=5252.049 temperature=300.677 | | Etotal =-14608.131 grad(E)=26.779 E(BOND)=1857.956 E(ANGL)=1480.317 | | E(DIHE)=2866.875 E(IMPR)=287.052 E(VDW )=836.662 E(ELEC)=-22055.895 | | E(HARM)=0.000 E(CDIH)=14.932 E(NCS )=0.000 E(NOE )=103.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.812 E(kin)=27.241 temperature=1.560 | | Etotal =50.321 grad(E)=0.177 E(BOND)=27.165 E(ANGL)=26.546 | | E(DIHE)=8.763 E(IMPR)=11.727 E(VDW )=14.088 E(ELEC)=32.779 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=7.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9222.696 E(kin)=5267.659 temperature=301.571 | | Etotal =-14490.355 grad(E)=26.959 E(BOND)=1885.873 E(ANGL)=1490.502 | | E(DIHE)=2870.874 E(IMPR)=294.485 E(VDW )=869.102 E(ELEC)=-22013.278 | | E(HARM)=0.000 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=99.691 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.474 E(kin)=40.847 temperature=2.338 | | Etotal =141.652 grad(E)=0.257 E(BOND)=34.224 E(ANGL)=29.333 | | E(DIHE)=11.944 E(IMPR)=19.470 E(VDW )=35.906 E(ELEC)=67.949 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9442.014 E(kin)=5225.240 temperature=299.142 | | Etotal =-14667.254 grad(E)=26.576 E(BOND)=1865.815 E(ANGL)=1468.553 | | E(DIHE)=2866.094 E(IMPR)=281.469 E(VDW )=876.116 E(ELEC)=-22137.642 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=99.958 | | 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)=-9438.417 E(kin)=5240.914 temperature=300.040 | | Etotal =-14679.331 grad(E)=26.649 E(BOND)=1855.875 E(ANGL)=1463.134 | | E(DIHE)=2855.071 E(IMPR)=293.083 E(VDW )=904.554 E(ELEC)=-22169.143 | | E(HARM)=0.000 E(CDIH)=14.627 E(NCS )=0.000 E(NOE )=103.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.412 E(kin)=23.343 temperature=1.336 | | Etotal =25.099 grad(E)=0.129 E(BOND)=20.783 E(ANGL)=17.453 | | E(DIHE)=8.558 E(IMPR)=12.120 E(VDW )=20.403 E(ELEC)=35.184 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=9.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9276.626 E(kin)=5260.973 temperature=301.188 | | Etotal =-14537.599 grad(E)=26.881 E(BOND)=1878.374 E(ANGL)=1483.660 | | E(DIHE)=2866.924 E(IMPR)=294.135 E(VDW )=877.965 E(ELEC)=-22052.244 | | E(HARM)=0.000 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=100.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.565 E(kin)=39.009 temperature=2.233 | | Etotal =147.995 grad(E)=0.268 E(BOND)=33.988 E(ANGL)=29.358 | | E(DIHE)=13.120 E(IMPR)=17.928 E(VDW )=36.148 E(ELEC)=91.255 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=7.687 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00347 0.02727 0.00611 ang. mom. [amu A/ps] : 54071.90103 78391.86494 43928.17952 kin. ener. [Kcal/mol] : 0.27762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9810.775 E(kin)=4751.757 temperature=272.036 | | Etotal =-14562.531 grad(E)=26.775 E(BOND)=1835.357 E(ANGL)=1511.989 | | E(DIHE)=2866.094 E(IMPR)=373.214 E(VDW )=876.116 E(ELEC)=-22137.642 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=99.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10282.520 E(kin)=4836.388 temperature=276.881 | | Etotal =-15118.908 grad(E)=25.918 E(BOND)=1816.030 E(ANGL)=1363.795 | | E(DIHE)=2870.910 E(IMPR)=265.836 E(VDW )=823.412 E(ELEC)=-22384.593 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=112.017 | | 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)=-10056.944 E(kin)=4863.291 temperature=278.421 | | Etotal =-14920.235 grad(E)=26.066 E(BOND)=1802.935 E(ANGL)=1415.326 | | E(DIHE)=2857.525 E(IMPR)=279.292 E(VDW )=844.855 E(ELEC)=-22237.276 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=105.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.164 E(kin)=27.960 temperature=1.601 | | Etotal =147.586 grad(E)=0.240 E(BOND)=45.246 E(ANGL)=23.355 | | E(DIHE)=8.520 E(IMPR)=21.274 E(VDW )=20.543 E(ELEC)=73.834 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=6.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10427.753 E(kin)=4837.817 temperature=276.963 | | Etotal =-15265.570 grad(E)=25.280 E(BOND)=1782.481 E(ANGL)=1349.407 | | E(DIHE)=2848.952 E(IMPR)=272.713 E(VDW )=947.218 E(ELEC)=-22586.927 | | E(HARM)=0.000 E(CDIH)=10.253 E(NCS )=0.000 E(NOE )=110.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10338.236 E(kin)=4819.929 temperature=275.938 | | Etotal =-15158.165 grad(E)=25.747 E(BOND)=1785.623 E(ANGL)=1367.602 | | E(DIHE)=2863.587 E(IMPR)=273.486 E(VDW )=927.978 E(ELEC)=-22494.764 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=105.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.325 E(kin)=27.266 temperature=1.561 | | Etotal =52.484 grad(E)=0.139 E(BOND)=37.546 E(ANGL)=27.103 | | E(DIHE)=6.142 E(IMPR)=11.514 E(VDW )=42.974 E(ELEC)=65.061 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=4.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10197.590 E(kin)=4841.610 temperature=277.180 | | Etotal =-15039.200 grad(E)=25.907 E(BOND)=1794.279 E(ANGL)=1391.464 | | E(DIHE)=2860.556 E(IMPR)=276.389 E(VDW )=886.417 E(ELEC)=-22366.020 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=105.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.720 E(kin)=35.109 temperature=2.010 | | Etotal =162.545 grad(E)=0.253 E(BOND)=42.466 E(ANGL)=34.776 | | E(DIHE)=8.021 E(IMPR)=17.349 E(VDW )=53.496 E(ELEC)=146.346 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=5.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10452.963 E(kin)=4781.189 temperature=273.721 | | Etotal =-15234.152 grad(E)=25.511 E(BOND)=1783.153 E(ANGL)=1371.603 | | E(DIHE)=2862.177 E(IMPR)=262.344 E(VDW )=941.768 E(ELEC)=-22563.271 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=97.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10452.569 E(kin)=4805.347 temperature=275.104 | | Etotal =-15257.917 grad(E)=25.588 E(BOND)=1769.168 E(ANGL)=1357.573 | | E(DIHE)=2852.844 E(IMPR)=271.331 E(VDW )=937.590 E(ELEC)=-22554.989 | | E(HARM)=0.000 E(CDIH)=13.575 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 50 steps ----------------------- | E(kin)+E(total)=15.656 E(kin)=28.799 temperature=1.649 | | Etotal =29.468 grad(E)=0.160 E(BOND)=38.394 E(ANGL)=23.176 | | E(DIHE)=5.268 E(IMPR)=7.809 E(VDW )=20.894 E(ELEC)=34.692 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=4.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10282.583 E(kin)=4829.522 temperature=276.488 | | Etotal =-15112.106 grad(E)=25.800 E(BOND)=1785.909 E(ANGL)=1380.167 | | E(DIHE)=2857.985 E(IMPR)=274.703 E(VDW )=903.474 E(ELEC)=-22429.010 | | E(HARM)=0.000 E(CDIH)=12.670 E(NCS )=0.000 E(NOE )=101.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.270 E(kin)=37.289 temperature=2.135 | | Etotal =168.919 grad(E)=0.271 E(BOND)=42.822 E(ANGL)=35.222 | | E(DIHE)=8.085 E(IMPR)=15.056 E(VDW )=51.335 E(ELEC)=150.382 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=7.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10514.713 E(kin)=4796.855 temperature=274.617 | | Etotal =-15311.568 grad(E)=25.773 E(BOND)=1803.716 E(ANGL)=1335.747 | | E(DIHE)=2855.630 E(IMPR)=278.027 E(VDW )=1014.655 E(ELEC)=-22719.516 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=106.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10483.666 E(kin)=4813.077 temperature=275.546 | | Etotal =-15296.743 grad(E)=25.543 E(BOND)=1767.057 E(ANGL)=1347.223 | | E(DIHE)=2862.852 E(IMPR)=275.812 E(VDW )=988.885 E(ELEC)=-22652.972 | | E(HARM)=0.000 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=102.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.848 E(kin)=24.504 temperature=1.403 | | Etotal =34.072 grad(E)=0.195 E(BOND)=36.230 E(ANGL)=19.392 | | E(DIHE)=4.277 E(IMPR)=15.230 E(VDW )=44.184 E(ELEC)=66.844 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=5.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10332.854 E(kin)=4825.411 temperature=276.252 | | Etotal =-15158.265 grad(E)=25.736 E(BOND)=1781.196 E(ANGL)=1371.931 | | E(DIHE)=2859.202 E(IMPR)=274.980 E(VDW )=924.827 E(ELEC)=-22485.000 | | E(HARM)=0.000 E(CDIH)=12.387 E(NCS )=0.000 E(NOE )=102.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.053 E(kin)=35.266 temperature=2.019 | | Etotal =167.579 grad(E)=0.278 E(BOND)=42.073 E(ANGL)=35.042 | | E(DIHE)=7.618 E(IMPR)=15.107 E(VDW )=61.906 E(ELEC)=165.780 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=6.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.01039 0.00767 0.01055 ang. mom. [amu A/ps] : 97576.58756-375239.09052 8769.33279 kin. ener. [Kcal/mol] : 0.09743 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10875.174 E(kin)=4325.135 temperature=247.612 | | Etotal =-15200.309 grad(E)=26.208 E(BOND)=1778.173 E(ANGL)=1377.731 | | E(DIHE)=2855.630 E(IMPR)=372.845 E(VDW )=1014.655 E(ELEC)=-22719.516 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=106.150 | | 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 725192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11307.276 E(kin)=4410.140 temperature=252.478 | | Etotal =-15717.416 grad(E)=25.123 E(BOND)=1733.575 E(ANGL)=1274.222 | | E(DIHE)=2861.226 E(IMPR)=267.368 E(VDW )=940.436 E(ELEC)=-22908.050 | | E(HARM)=0.000 E(CDIH)=12.516 E(NCS )=0.000 E(NOE )=101.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11138.901 E(kin)=4421.098 temperature=253.106 | | Etotal =-15559.999 grad(E)=25.266 E(BOND)=1715.577 E(ANGL)=1280.345 | | E(DIHE)=2864.234 E(IMPR)=277.194 E(VDW )=963.576 E(ELEC)=-22774.537 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=102.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.725 E(kin)=37.421 temperature=2.142 | | Etotal =115.675 grad(E)=0.296 E(BOND)=41.458 E(ANGL)=24.073 | | E(DIHE)=7.671 E(IMPR)=19.049 E(VDW )=29.973 E(ELEC)=63.778 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=5.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11426.707 E(kin)=4367.616 temperature=250.044 | | Etotal =-15794.323 grad(E)=25.020 E(BOND)=1703.126 E(ANGL)=1272.340 | | E(DIHE)=2846.887 E(IMPR)=254.592 E(VDW )=1019.641 E(ELEC)=-23012.343 | | E(HARM)=0.000 E(CDIH)=10.066 E(NCS )=0.000 E(NOE )=111.368 | | 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)=-11410.003 E(kin)=4380.639 temperature=250.789 | | Etotal =-15790.642 grad(E)=24.875 E(BOND)=1686.676 E(ANGL)=1255.637 | | E(DIHE)=2848.118 E(IMPR)=264.374 E(VDW )=986.844 E(ELEC)=-22947.942 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=102.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.894 E(kin)=35.637 temperature=2.040 | | Etotal =49.337 grad(E)=0.250 E(BOND)=41.446 E(ANGL)=25.660 | | E(DIHE)=8.075 E(IMPR)=7.158 E(VDW )=17.728 E(ELEC)=50.440 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=6.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11274.452 E(kin)=4400.869 temperature=251.947 | | Etotal =-15675.321 grad(E)=25.070 E(BOND)=1701.127 E(ANGL)=1267.991 | | E(DIHE)=2856.176 E(IMPR)=270.784 E(VDW )=975.210 E(ELEC)=-22861.239 | | E(HARM)=0.000 E(CDIH)=12.094 E(NCS )=0.000 E(NOE )=102.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.456 E(kin)=41.766 temperature=2.391 | | Etotal =145.625 grad(E)=0.337 E(BOND)=43.899 E(ANGL)=27.778 | | E(DIHE)=11.267 E(IMPR)=15.753 E(VDW )=27.234 E(ELEC)=104.035 | | E(HARM)=0.000 E(CDIH)=2.801 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 | ------------------------------------------------------------------------------- NBONDS: found 727272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11582.085 E(kin)=4433.001 temperature=253.787 | | Etotal =-16015.086 grad(E)=24.648 E(BOND)=1687.119 E(ANGL)=1209.675 | | E(DIHE)=2833.366 E(IMPR)=247.992 E(VDW )=1115.050 E(ELEC)=-23218.011 | | E(HARM)=0.000 E(CDIH)=13.605 E(NCS )=0.000 E(NOE )=96.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11507.430 E(kin)=4387.668 temperature=251.192 | | Etotal =-15895.098 grad(E)=24.759 E(BOND)=1681.249 E(ANGL)=1238.582 | | E(DIHE)=2842.766 E(IMPR)=259.041 E(VDW )=1044.866 E(ELEC)=-23074.080 | | E(HARM)=0.000 E(CDIH)=12.480 E(NCS )=0.000 E(NOE )=99.998 | | 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)=41.002 E(kin)=25.976 temperature=1.487 | | Etotal =48.972 grad(E)=0.120 E(BOND)=37.152 E(ANGL)=25.495 | | E(DIHE)=5.233 E(IMPR)=10.688 E(VDW )=30.140 E(ELEC)=69.892 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=7.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11352.111 E(kin)=4396.468 temperature=251.695 | | Etotal =-15748.580 grad(E)=24.967 E(BOND)=1694.501 E(ANGL)=1258.188 | | E(DIHE)=2851.706 E(IMPR)=266.870 E(VDW )=998.428 E(ELEC)=-22932.186 | | E(HARM)=0.000 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=101.691 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.597 E(kin)=37.770 temperature=2.162 | | Etotal =160.221 grad(E)=0.319 E(BOND)=42.809 E(ANGL)=30.385 | | E(DIHE)=11.564 E(IMPR)=15.302 E(VDW )=43.307 E(ELEC)=137.516 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=6.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11618.522 E(kin)=4376.540 temperature=250.555 | | Etotal =-15995.063 grad(E)=24.521 E(BOND)=1718.108 E(ANGL)=1223.674 | | E(DIHE)=2869.423 E(IMPR)=251.498 E(VDW )=1022.609 E(ELEC)=-23180.701 | | E(HARM)=0.000 E(CDIH)=9.981 E(NCS )=0.000 E(NOE )=90.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11617.456 E(kin)=4369.426 temperature=250.147 | | Etotal =-15986.882 grad(E)=24.610 E(BOND)=1668.413 E(ANGL)=1232.505 | | E(DIHE)=2847.938 E(IMPR)=254.253 E(VDW )=1046.548 E(ELEC)=-23142.807 | | E(HARM)=0.000 E(CDIH)=9.530 E(NCS )=0.000 E(NOE )=96.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.747 E(kin)=30.615 temperature=1.753 | | Etotal =30.889 grad(E)=0.217 E(BOND)=29.420 E(ANGL)=21.587 | | E(DIHE)=10.965 E(IMPR)=11.679 E(VDW )=30.596 E(ELEC)=31.432 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11418.448 E(kin)=4389.708 temperature=251.308 | | Etotal =-15808.155 grad(E)=24.877 E(BOND)=1687.979 E(ANGL)=1251.767 | | E(DIHE)=2850.764 E(IMPR)=263.716 E(VDW )=1010.458 E(ELEC)=-22984.841 | | E(HARM)=0.000 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=100.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.104 E(kin)=37.965 temperature=2.173 | | Etotal =173.607 grad(E)=0.335 E(BOND)=41.454 E(ANGL)=30.539 | | E(DIHE)=11.533 E(IMPR)=15.478 E(VDW )=45.550 E(ELEC)=150.823 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=6.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.02020 -0.00698 0.01062 ang. mom. [amu A/ps] : 14324.96876 177238.65158 74823.95634 kin. ener. [Kcal/mol] : 0.19939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11926.111 E(kin)=3973.340 temperature=227.472 | | Etotal =-15899.451 grad(E)=25.085 E(BOND)=1692.562 E(ANGL)=1263.760 | | E(DIHE)=2869.423 E(IMPR)=332.570 E(VDW )=1022.609 E(ELEC)=-23180.701 | | E(HARM)=0.000 E(CDIH)=9.981 E(NCS )=0.000 E(NOE )=90.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12467.496 E(kin)=3943.444 temperature=225.760 | | Etotal =-16410.940 grad(E)=23.712 E(BOND)=1641.403 E(ANGL)=1145.972 | | E(DIHE)=2856.845 E(IMPR)=243.413 E(VDW )=1060.285 E(ELEC)=-23465.603 | | E(HARM)=0.000 E(CDIH)=12.308 E(NCS )=0.000 E(NOE )=94.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12253.116 E(kin)=3995.044 temperature=228.714 | | Etotal =-16248.160 grad(E)=24.079 E(BOND)=1608.255 E(ANGL)=1167.442 | | E(DIHE)=2855.204 E(IMPR)=257.137 E(VDW )=1010.236 E(ELEC)=-23254.415 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=97.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.198 E(kin)=33.902 temperature=1.941 | | Etotal =131.018 grad(E)=0.268 E(BOND)=34.483 E(ANGL)=31.073 | | E(DIHE)=7.677 E(IMPR)=13.734 E(VDW )=31.308 E(ELEC)=79.659 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=7.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12558.770 E(kin)=3941.947 temperature=225.674 | | Etotal =-16500.717 grad(E)=23.659 E(BOND)=1602.685 E(ANGL)=1109.869 | | E(DIHE)=2861.443 E(IMPR)=250.736 E(VDW )=1121.753 E(ELEC)=-23553.284 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=101.836 | | 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)=-12516.125 E(kin)=3941.206 temperature=225.632 | | Etotal =-16457.332 grad(E)=23.683 E(BOND)=1586.590 E(ANGL)=1116.189 | | E(DIHE)=2857.223 E(IMPR)=249.978 E(VDW )=1102.469 E(ELEC)=-23474.239 | | E(HARM)=0.000 E(CDIH)=8.803 E(NCS )=0.000 E(NOE )=95.655 | | 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)=23.911 E(kin)=18.341 temperature=1.050 | | Etotal =28.484 grad(E)=0.129 E(BOND)=26.028 E(ANGL)=16.125 | | E(DIHE)=6.647 E(IMPR)=12.258 E(VDW )=22.805 E(ELEC)=39.033 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=5.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12384.621 E(kin)=3968.125 temperature=227.173 | | Etotal =-16352.746 grad(E)=23.881 E(BOND)=1597.423 E(ANGL)=1141.815 | | E(DIHE)=2856.214 E(IMPR)=253.557 E(VDW )=1056.353 E(ELEC)=-23364.327 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=96.330 | | 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)=171.662 E(kin)=38.308 temperature=2.193 | | Etotal =141.162 grad(E)=0.289 E(BOND)=32.413 E(ANGL)=35.630 | | E(DIHE)=7.251 E(IMPR)=13.500 E(VDW )=53.637 E(ELEC)=126.551 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=6.283 | | 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 735873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12652.569 E(kin)=3943.874 temperature=225.785 | | Etotal =-16596.444 grad(E)=23.645 E(BOND)=1628.432 E(ANGL)=1123.856 | | E(DIHE)=2880.113 E(IMPR)=231.727 E(VDW )=1171.764 E(ELEC)=-23730.528 | | E(HARM)=0.000 E(CDIH)=11.253 E(NCS )=0.000 E(NOE )=86.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12607.710 E(kin)=3942.517 temperature=225.707 | | Etotal =-16550.226 grad(E)=23.537 E(BOND)=1579.812 E(ANGL)=1106.536 | | E(DIHE)=2867.524 E(IMPR)=241.338 E(VDW )=1158.669 E(ELEC)=-23614.932 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=98.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.342 E(kin)=21.775 temperature=1.247 | | Etotal =33.597 grad(E)=0.205 E(BOND)=30.689 E(ANGL)=18.827 | | E(DIHE)=5.888 E(IMPR)=7.826 E(VDW )=29.142 E(ELEC)=63.287 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=5.909 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12458.984 E(kin)=3959.589 temperature=226.684 | | Etotal =-16418.573 grad(E)=23.766 E(BOND)=1591.553 E(ANGL)=1130.056 | | E(DIHE)=2859.984 E(IMPR)=249.484 E(VDW )=1090.458 E(ELEC)=-23447.862 | | E(HARM)=0.000 E(CDIH)=10.713 E(NCS )=0.000 E(NOE )=97.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.838 E(kin)=35.807 temperature=2.050 | | Etotal =149.422 grad(E)=0.310 E(BOND)=32.913 E(ANGL)=35.229 | | E(DIHE)=8.662 E(IMPR)=13.232 E(VDW )=67.285 E(ELEC)=161.146 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=6.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12622.665 E(kin)=3957.518 temperature=226.566 | | Etotal =-16580.183 grad(E)=23.331 E(BOND)=1580.375 E(ANGL)=1117.878 | | E(DIHE)=2867.287 E(IMPR)=239.025 E(VDW )=1185.030 E(ELEC)=-23675.179 | | E(HARM)=0.000 E(CDIH)=11.866 E(NCS )=0.000 E(NOE )=93.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12656.954 E(kin)=3926.016 temperature=224.762 | | Etotal =-16582.970 grad(E)=23.464 E(BOND)=1589.359 E(ANGL)=1104.364 | | E(DIHE)=2876.087 E(IMPR)=241.533 E(VDW )=1203.548 E(ELEC)=-23701.819 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=93.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.661 E(kin)=22.726 temperature=1.301 | | Etotal =27.707 grad(E)=0.180 E(BOND)=34.699 E(ANGL)=15.988 | | E(DIHE)=9.486 E(IMPR)=9.466 E(VDW )=17.117 E(ELEC)=26.487 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12508.476 E(kin)=3951.196 temperature=226.204 | | Etotal =-16459.672 grad(E)=23.691 E(BOND)=1591.004 E(ANGL)=1123.633 | | E(DIHE)=2864.010 E(IMPR)=247.497 E(VDW )=1118.731 E(ELEC)=-23511.351 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=96.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.884 E(kin)=36.084 temperature=2.066 | | Etotal =148.340 grad(E)=0.312 E(BOND)=33.382 E(ANGL)=33.443 | | E(DIHE)=11.287 E(IMPR)=12.868 E(VDW )=76.595 E(ELEC)=178.169 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=5.917 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00703 -0.01686 -0.01796 ang. mom. [amu A/ps] : -13314.37393 291568.36820 105117.52836 kin. ener. [Kcal/mol] : 0.22974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13059.670 E(kin)=3487.015 temperature=199.630 | | Etotal =-16546.685 grad(E)=23.461 E(BOND)=1557.026 E(ANGL)=1155.582 | | E(DIHE)=2867.287 E(IMPR)=258.168 E(VDW )=1185.030 E(ELEC)=-23675.179 | | E(HARM)=0.000 E(CDIH)=11.866 E(NCS )=0.000 E(NOE )=93.534 | | 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 740554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13529.117 E(kin)=3470.452 temperature=198.682 | | Etotal =-16999.569 grad(E)=22.789 E(BOND)=1570.222 E(ANGL)=1033.282 | | E(DIHE)=2860.264 E(IMPR)=217.296 E(VDW )=1202.823 E(ELEC)=-23978.782 | | E(HARM)=0.000 E(CDIH)=12.582 E(NCS )=0.000 E(NOE )=82.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13336.255 E(kin)=3551.169 temperature=203.303 | | Etotal =-16887.424 grad(E)=22.777 E(BOND)=1523.250 E(ANGL)=1058.768 | | E(DIHE)=2866.304 E(IMPR)=227.311 E(VDW )=1177.880 E(ELEC)=-23844.975 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=93.057 | | 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)=154.597 E(kin)=42.193 temperature=2.416 | | Etotal =140.446 grad(E)=0.321 E(BOND)=41.680 E(ANGL)=29.283 | | E(DIHE)=6.438 E(IMPR)=10.107 E(VDW )=14.594 E(ELEC)=95.778 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=4.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13620.443 E(kin)=3518.470 temperature=201.431 | | Etotal =-17138.913 grad(E)=22.277 E(BOND)=1523.648 E(ANGL)=1004.834 | | E(DIHE)=2858.879 E(IMPR)=206.559 E(VDW )=1243.320 E(ELEC)=-24079.233 | | E(HARM)=0.000 E(CDIH)=8.938 E(NCS )=0.000 E(NOE )=94.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13589.966 E(kin)=3504.728 temperature=200.644 | | Etotal =-17094.694 grad(E)=22.393 E(BOND)=1497.778 E(ANGL)=1024.453 | | E(DIHE)=2863.504 E(IMPR)=220.652 E(VDW )=1246.352 E(ELEC)=-24051.880 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=93.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.122 E(kin)=23.522 temperature=1.347 | | Etotal =33.840 grad(E)=0.179 E(BOND)=33.199 E(ANGL)=17.548 | | E(DIHE)=5.216 E(IMPR)=9.771 E(VDW )=18.371 E(ELEC)=43.132 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13463.110 E(kin)=3527.948 temperature=201.973 | | Etotal =-16991.059 grad(E)=22.585 E(BOND)=1510.514 E(ANGL)=1041.610 | | E(DIHE)=2864.904 E(IMPR)=223.982 E(VDW )=1212.116 E(ELEC)=-23948.427 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=93.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.899 E(kin)=41.303 temperature=2.365 | | Etotal =145.518 grad(E)=0.323 E(BOND)=39.773 E(ANGL)=29.615 | | E(DIHE)=6.024 E(IMPR)=10.483 E(VDW )=38.044 E(ELEC)=127.355 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=4.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13686.492 E(kin)=3522.545 temperature=201.664 | | Etotal =-17209.036 grad(E)=22.149 E(BOND)=1519.854 E(ANGL)=1010.492 | | E(DIHE)=2848.218 E(IMPR)=211.847 E(VDW )=1232.856 E(ELEC)=-24131.706 | | E(HARM)=0.000 E(CDIH)=9.666 E(NCS )=0.000 E(NOE )=89.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13659.625 E(kin)=3501.636 temperature=200.467 | | Etotal =-17161.261 grad(E)=22.320 E(BOND)=1486.642 E(ANGL)=1012.315 | | E(DIHE)=2851.314 E(IMPR)=215.745 E(VDW )=1243.298 E(ELEC)=-24075.072 | | E(HARM)=0.000 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=93.945 | | 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)=12.684 E(kin)=23.008 temperature=1.317 | | Etotal =23.844 grad(E)=0.181 E(BOND)=29.621 E(ANGL)=12.932 | | E(DIHE)=3.973 E(IMPR)=7.106 E(VDW )=12.387 E(ELEC)=33.874 | | E(HARM)=0.000 E(CDIH)=1.735 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13528.615 E(kin)=3519.178 temperature=201.471 | | Etotal =-17047.793 grad(E)=22.496 E(BOND)=1502.557 E(ANGL)=1031.845 | | E(DIHE)=2860.374 E(IMPR)=221.236 E(VDW )=1222.510 E(ELEC)=-23990.642 | | E(HARM)=0.000 E(CDIH)=10.710 E(NCS )=0.000 E(NOE )=93.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.293 E(kin)=38.309 temperature=2.193 | | Etotal =144.028 grad(E)=0.310 E(BOND)=38.389 E(ANGL)=28.830 | | E(DIHE)=8.396 E(IMPR)=10.255 E(VDW )=35.101 E(ELEC)=121.489 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13739.153 E(kin)=3503.497 temperature=200.573 | | Etotal =-17242.650 grad(E)=22.089 E(BOND)=1481.121 E(ANGL)=1041.993 | | E(DIHE)=2834.070 E(IMPR)=230.067 E(VDW )=1268.825 E(ELEC)=-24196.150 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=86.325 | | 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)=-13730.469 E(kin)=3499.339 temperature=200.335 | | Etotal =-17229.808 grad(E)=22.229 E(BOND)=1478.092 E(ANGL)=1016.169 | | E(DIHE)=2844.260 E(IMPR)=214.459 E(VDW )=1255.453 E(ELEC)=-24140.081 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=92.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.717 E(kin)=22.770 temperature=1.304 | | Etotal =27.663 grad(E)=0.178 E(BOND)=29.964 E(ANGL)=17.517 | | E(DIHE)=5.504 E(IMPR)=8.524 E(VDW )=14.866 E(ELEC)=33.249 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13579.079 E(kin)=3514.218 temperature=201.187 | | Etotal =-17093.297 grad(E)=22.429 E(BOND)=1496.441 E(ANGL)=1027.926 | | E(DIHE)=2856.346 E(IMPR)=219.542 E(VDW )=1230.746 E(ELEC)=-24028.002 | | E(HARM)=0.000 E(CDIH)=10.258 E(NCS )=0.000 E(NOE )=93.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.845 E(kin)=36.113 temperature=2.067 | | Etotal =148.193 grad(E)=0.306 E(BOND)=37.973 E(ANGL)=27.316 | | E(DIHE)=10.446 E(IMPR)=10.279 E(VDW )=34.392 E(ELEC)=124.632 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=4.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.00985 -0.00022 -0.01646 ang. mom. [amu A/ps] : 209582.18099-104275.96980 -67265.11692 kin. ener. [Kcal/mol] : 0.12880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14245.197 E(kin)=2971.525 temperature=170.118 | | Etotal =-17216.722 grad(E)=22.178 E(BOND)=1461.331 E(ANGL)=1077.518 | | E(DIHE)=2834.070 E(IMPR)=240.259 E(VDW )=1268.825 E(ELEC)=-24196.150 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=86.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14623.462 E(kin)=3102.232 temperature=177.601 | | Etotal =-17725.694 grad(E)=21.058 E(BOND)=1432.215 E(ANGL)=901.966 | | E(DIHE)=2842.926 E(IMPR)=197.001 E(VDW )=1271.962 E(ELEC)=-24476.954 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=96.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14438.004 E(kin)=3105.273 temperature=177.775 | | Etotal =-17543.276 grad(E)=21.431 E(BOND)=1414.091 E(ANGL)=945.452 | | E(DIHE)=2837.345 E(IMPR)=200.792 E(VDW )=1260.891 E(ELEC)=-24306.030 | | E(HARM)=0.000 E(CDIH)=8.483 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)=131.128 E(kin)=25.546 temperature=1.462 | | Etotal =128.699 grad(E)=0.269 E(BOND)=34.340 E(ANGL)=30.203 | | E(DIHE)=5.999 E(IMPR)=8.974 E(VDW )=10.432 E(ELEC)=116.859 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=6.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14696.921 E(kin)=3037.875 temperature=173.917 | | Etotal =-17734.796 grad(E)=21.156 E(BOND)=1418.131 E(ANGL)=903.149 | | E(DIHE)=2836.114 E(IMPR)=191.961 E(VDW )=1435.258 E(ELEC)=-24622.233 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=98.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14683.657 E(kin)=3064.449 temperature=175.438 | | Etotal =-17748.106 grad(E)=21.057 E(BOND)=1404.340 E(ANGL)=911.238 | | E(DIHE)=2841.012 E(IMPR)=194.371 E(VDW )=1355.102 E(ELEC)=-24557.263 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=93.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.346 E(kin)=22.848 temperature=1.308 | | Etotal =20.008 grad(E)=0.156 E(BOND)=35.874 E(ANGL)=18.196 | | E(DIHE)=3.717 E(IMPR)=4.937 E(VDW )=41.470 E(ELEC)=58.914 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=9.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14560.830 E(kin)=3084.861 temperature=176.607 | | Etotal =-17645.691 grad(E)=21.244 E(BOND)=1409.215 E(ANGL)=928.345 | | E(DIHE)=2839.179 E(IMPR)=197.581 E(VDW )=1307.997 E(ELEC)=-24431.647 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=94.697 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.383 E(kin)=31.685 temperature=1.814 | | Etotal =137.734 grad(E)=0.289 E(BOND)=35.452 E(ANGL)=30.238 | | E(DIHE)=5.316 E(IMPR)=7.922 E(VDW )=55.975 E(ELEC)=156.022 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=8.221 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14721.634 E(kin)=3060.182 temperature=175.194 | | Etotal =-17781.816 grad(E)=21.110 E(BOND)=1381.450 E(ANGL)=908.777 | | E(DIHE)=2852.893 E(IMPR)=185.487 E(VDW )=1366.869 E(ELEC)=-24584.360 | | E(HARM)=0.000 E(CDIH)=9.819 E(NCS )=0.000 E(NOE )=97.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14696.849 E(kin)=3060.877 temperature=175.234 | | Etotal =-17757.726 grad(E)=21.020 E(BOND)=1407.628 E(ANGL)=908.733 | | E(DIHE)=2849.978 E(IMPR)=191.773 E(VDW )=1404.716 E(ELEC)=-24628.477 | | E(HARM)=0.000 E(CDIH)=9.684 E(NCS )=0.000 E(NOE )=98.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.202 E(kin)=21.949 temperature=1.257 | | Etotal =27.539 grad(E)=0.195 E(BOND)=40.202 E(ANGL)=18.329 | | E(DIHE)=4.844 E(IMPR)=5.675 E(VDW )=13.470 E(ELEC)=38.025 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14606.170 E(kin)=3076.866 temperature=176.149 | | Etotal =-17683.036 grad(E)=21.169 E(BOND)=1408.686 E(ANGL)=921.808 | | E(DIHE)=2842.778 E(IMPR)=195.645 E(VDW )=1340.236 E(ELEC)=-24497.257 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=95.879 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.696 E(kin)=30.947 temperature=1.772 | | Etotal =125.257 grad(E)=0.282 E(BOND)=37.111 E(ANGL)=28.408 | | E(DIHE)=7.251 E(IMPR)=7.751 E(VDW )=65.024 E(ELEC)=159.123 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=7.185 | | 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 749155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14723.140 E(kin)=3067.745 temperature=175.627 | | Etotal =-17790.885 grad(E)=21.221 E(BOND)=1388.703 E(ANGL)=920.865 | | E(DIHE)=2853.298 E(IMPR)=193.958 E(VDW )=1286.189 E(ELEC)=-24534.064 | | E(HARM)=0.000 E(CDIH)=7.936 E(NCS )=0.000 E(NOE )=92.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14727.725 E(kin)=3057.403 temperature=175.035 | | Etotal =-17785.128 grad(E)=20.924 E(BOND)=1391.808 E(ANGL)=904.172 | | E(DIHE)=2854.964 E(IMPR)=198.576 E(VDW )=1322.018 E(ELEC)=-24557.838 | | E(HARM)=0.000 E(CDIH)=9.025 E(NCS )=0.000 E(NOE )=92.146 | | 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)=11.605 E(kin)=21.486 temperature=1.230 | | Etotal =23.536 grad(E)=0.215 E(BOND)=29.796 E(ANGL)=18.967 | | E(DIHE)=4.324 E(IMPR)=6.691 E(VDW )=23.960 E(ELEC)=42.369 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14636.559 E(kin)=3072.000 temperature=175.870 | | Etotal =-17708.559 grad(E)=21.108 E(BOND)=1404.467 E(ANGL)=917.399 | | E(DIHE)=2845.825 E(IMPR)=196.378 E(VDW )=1335.682 E(ELEC)=-24512.402 | | E(HARM)=0.000 E(CDIH)=9.148 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 200 steps ----------------------- | E(kin)+E(total)=133.651 E(kin)=30.079 temperature=1.722 | | Etotal =117.727 grad(E)=0.287 E(BOND)=36.170 E(ANGL)=27.450 | | E(DIHE)=8.482 E(IMPR)=7.607 E(VDW )=58.110 E(ELEC)=141.869 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=6.978 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.01231 -0.01147 0.00632 ang. mom. [amu A/ps] : -83357.31652 189081.47449 10048.00242 kin. ener. [Kcal/mol] : 0.11310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15130.617 E(kin)=2631.472 temperature=150.650 | | Etotal =-17762.089 grad(E)=21.378 E(BOND)=1376.939 E(ANGL)=953.463 | | E(DIHE)=2853.298 E(IMPR)=201.920 E(VDW )=1286.189 E(ELEC)=-24534.064 | | E(HARM)=0.000 E(CDIH)=7.936 E(NCS )=0.000 E(NOE )=92.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15625.606 E(kin)=2611.082 temperature=149.483 | | Etotal =-18236.689 grad(E)=20.119 E(BOND)=1331.589 E(ANGL)=852.097 | | E(DIHE)=2845.717 E(IMPR)=180.918 E(VDW )=1407.367 E(ELEC)=-24959.804 | | E(HARM)=0.000 E(CDIH)=10.744 E(NCS )=0.000 E(NOE )=94.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15444.272 E(kin)=2679.998 temperature=153.428 | | Etotal =-18124.270 grad(E)=20.124 E(BOND)=1327.940 E(ANGL)=858.691 | | E(DIHE)=2851.634 E(IMPR)=184.216 E(VDW )=1315.073 E(ELEC)=-24761.809 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=91.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.592 E(kin)=36.306 temperature=2.079 | | Etotal =129.411 grad(E)=0.381 E(BOND)=32.645 E(ANGL)=28.637 | | E(DIHE)=4.811 E(IMPR)=8.888 E(VDW )=46.405 E(ELEC)=125.833 | | E(HARM)=0.000 E(CDIH)=1.743 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 | ------------------------------------------------------------------------------- NBONDS: found 751683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15719.988 E(kin)=2647.415 temperature=151.563 | | Etotal =-18367.403 grad(E)=19.588 E(BOND)=1352.937 E(ANGL)=831.938 | | E(DIHE)=2838.269 E(IMPR)=162.285 E(VDW )=1458.090 E(ELEC)=-25112.710 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=93.611 | | 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)=-15681.061 E(kin)=2632.102 temperature=150.686 | | Etotal =-18313.163 grad(E)=19.679 E(BOND)=1314.266 E(ANGL)=821.779 | | E(DIHE)=2845.370 E(IMPR)=180.293 E(VDW )=1468.194 E(ELEC)=-25047.970 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=95.616 | | 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)=24.555 E(kin)=18.729 temperature=1.072 | | Etotal =29.519 grad(E)=0.270 E(BOND)=30.299 E(ANGL)=15.819 | | E(DIHE)=3.599 E(IMPR)=7.102 E(VDW )=17.380 E(ELEC)=43.244 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=5.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15562.666 E(kin)=2656.050 temperature=152.057 | | Etotal =-18218.716 grad(E)=19.901 E(BOND)=1321.103 E(ANGL)=840.235 | | E(DIHE)=2848.502 E(IMPR)=182.255 E(VDW )=1391.634 E(ELEC)=-24904.889 | | E(HARM)=0.000 E(CDIH)=8.801 E(NCS )=0.000 E(NOE )=93.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.074 E(kin)=37.523 temperature=2.148 | | Etotal =133.152 grad(E)=0.398 E(BOND)=32.227 E(ANGL)=29.594 | | E(DIHE)=5.278 E(IMPR)=8.280 E(VDW )=84.198 E(ELEC)=171.242 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=5.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15748.990 E(kin)=2632.146 temperature=150.689 | | Etotal =-18381.136 grad(E)=19.455 E(BOND)=1308.501 E(ANGL)=823.036 | | E(DIHE)=2839.548 E(IMPR)=176.076 E(VDW )=1509.640 E(ELEC)=-25141.755 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=98.206 | | 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)=-15761.610 E(kin)=2623.172 temperature=150.175 | | Etotal =-18384.782 grad(E)=19.521 E(BOND)=1304.632 E(ANGL)=815.018 | | E(DIHE)=2844.483 E(IMPR)=178.048 E(VDW )=1493.743 E(ELEC)=-25125.699 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=96.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.230 E(kin)=17.181 temperature=0.984 | | Etotal =16.957 grad(E)=0.161 E(BOND)=28.892 E(ANGL)=17.761 | | E(DIHE)=3.061 E(IMPR)=6.412 E(VDW )=31.268 E(ELEC)=32.000 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=6.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15628.981 E(kin)=2645.091 temperature=151.430 | | Etotal =-18274.072 grad(E)=19.775 E(BOND)=1315.613 E(ANGL)=831.829 | | E(DIHE)=2847.162 E(IMPR)=180.853 E(VDW )=1425.670 E(ELEC)=-24978.493 | | E(HARM)=0.000 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=94.684 | | 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 150 steps ----------------------- | E(kin)+E(total)=162.375 E(kin)=35.739 temperature=2.046 | | Etotal =134.327 grad(E)=0.383 E(BOND)=32.108 E(ANGL)=28.815 | | E(DIHE)=5.028 E(IMPR)=7.959 E(VDW )=85.843 E(ELEC)=175.287 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=5.974 | | 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 755417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15733.978 E(kin)=2637.030 temperature=150.969 | | Etotal =-18371.008 grad(E)=19.390 E(BOND)=1313.399 E(ANGL)=832.047 | | E(DIHE)=2829.071 E(IMPR)=173.883 E(VDW )=1509.657 E(ELEC)=-25126.147 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=88.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15743.406 E(kin)=2617.967 temperature=149.877 | | Etotal =-18361.373 grad(E)=19.533 E(BOND)=1307.105 E(ANGL)=823.147 | | E(DIHE)=2836.593 E(IMPR)=181.078 E(VDW )=1507.757 E(ELEC)=-25116.584 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=92.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.248 E(kin)=12.403 temperature=0.710 | | Etotal =13.945 grad(E)=0.105 E(BOND)=26.120 E(ANGL)=13.526 | | E(DIHE)=3.606 E(IMPR)=5.384 E(VDW )=13.538 E(ELEC)=27.501 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=2.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15657.587 E(kin)=2638.310 temperature=151.042 | | Etotal =-18295.897 grad(E)=19.714 E(BOND)=1313.486 E(ANGL)=829.659 | | E(DIHE)=2844.520 E(IMPR)=180.909 E(VDW )=1446.192 E(ELEC)=-25013.015 | | E(HARM)=0.000 E(CDIH)=8.142 E(NCS )=0.000 E(NOE )=94.211 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.139 E(kin)=33.680 temperature=1.928 | | Etotal =122.517 grad(E)=0.351 E(BOND)=30.941 E(ANGL)=26.127 | | E(DIHE)=6.570 E(IMPR)=7.401 E(VDW )=82.680 E(ELEC)=163.733 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=5.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.02306 0.00287 -0.00335 ang. mom. [amu A/ps] : -31182.12593-211776.24189 -81244.83213 kin. ener. [Kcal/mol] : 0.19301 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16160.048 E(kin)=2175.192 temperature=124.529 | | Etotal =-18335.239 grad(E)=19.589 E(BOND)=1313.399 E(ANGL)=862.128 | | E(DIHE)=2829.071 E(IMPR)=179.570 E(VDW )=1509.657 E(ELEC)=-25126.147 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=88.833 | | 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 756965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16625.394 E(kin)=2207.646 temperature=126.387 | | Etotal =-18833.040 grad(E)=17.990 E(BOND)=1220.772 E(ANGL)=743.742 | | E(DIHE)=2839.498 E(IMPR)=151.947 E(VDW )=1523.699 E(ELEC)=-25415.252 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=96.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16450.025 E(kin)=2240.389 temperature=128.261 | | Etotal =-18690.413 grad(E)=18.314 E(BOND)=1223.216 E(ANGL)=757.465 | | E(DIHE)=2835.872 E(IMPR)=166.084 E(VDW )=1494.791 E(ELEC)=-25269.235 | | E(HARM)=0.000 E(CDIH)=7.296 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 50 steps ----------------------- | E(kin)+E(total)=137.934 E(kin)=31.488 temperature=1.803 | | Etotal =113.917 grad(E)=0.304 E(BOND)=28.237 E(ANGL)=19.518 | | E(DIHE)=3.598 E(IMPR)=6.526 E(VDW )=13.669 E(ELEC)=93.692 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=3.019 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16702.760 E(kin)=2200.240 temperature=125.963 | | Etotal =-18903.000 grad(E)=17.654 E(BOND)=1211.920 E(ANGL)=717.324 | | E(DIHE)=2843.545 E(IMPR)=162.358 E(VDW )=1575.577 E(ELEC)=-25502.435 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=82.584 | | 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)=-16669.468 E(kin)=2192.389 temperature=125.513 | | Etotal =-18861.857 grad(E)=17.884 E(BOND)=1203.576 E(ANGL)=719.389 | | E(DIHE)=2842.369 E(IMPR)=159.447 E(VDW )=1542.603 E(ELEC)=-25432.467 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=95.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.908 E(kin)=11.727 temperature=0.671 | | Etotal =20.619 grad(E)=0.118 E(BOND)=20.605 E(ANGL)=11.799 | | E(DIHE)=3.976 E(IMPR)=5.720 E(VDW )=16.334 E(ELEC)=34.482 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=8.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16559.746 E(kin)=2216.389 temperature=126.887 | | Etotal =-18776.135 grad(E)=18.099 E(BOND)=1213.396 E(ANGL)=738.427 | | E(DIHE)=2839.120 E(IMPR)=162.766 E(VDW )=1518.697 E(ELEC)=-25350.851 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=94.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.413 E(kin)=33.771 temperature=1.933 | | Etotal =118.530 grad(E)=0.315 E(BOND)=26.597 E(ANGL)=24.951 | | E(DIHE)=4.993 E(IMPR)=6.976 E(VDW )=28.254 E(ELEC)=107.911 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=6.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16735.646 E(kin)=2181.338 temperature=124.880 | | Etotal =-18916.985 grad(E)=17.607 E(BOND)=1219.794 E(ANGL)=735.202 | | E(DIHE)=2832.978 E(IMPR)=161.071 E(VDW )=1547.471 E(ELEC)=-25512.656 | | E(HARM)=0.000 E(CDIH)=9.130 E(NCS )=0.000 E(NOE )=90.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16713.699 E(kin)=2186.809 temperature=125.194 | | Etotal =-18900.509 grad(E)=17.793 E(BOND)=1198.881 E(ANGL)=723.064 | | E(DIHE)=2838.458 E(IMPR)=161.955 E(VDW )=1565.292 E(ELEC)=-25490.440 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=93.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.442 E(kin)=14.299 temperature=0.819 | | Etotal =20.284 grad(E)=0.198 E(BOND)=22.957 E(ANGL)=13.541 | | E(DIHE)=3.023 E(IMPR)=8.295 E(VDW )=15.651 E(ELEC)=31.858 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=5.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16611.064 E(kin)=2206.529 temperature=126.323 | | Etotal =-18817.593 grad(E)=17.997 E(BOND)=1208.558 E(ANGL)=733.306 | | E(DIHE)=2838.900 E(IMPR)=162.496 E(VDW )=1534.229 E(ELEC)=-25397.381 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=94.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.763 E(kin)=31.983 temperature=1.831 | | Etotal =113.758 grad(E)=0.316 E(BOND)=26.345 E(ANGL)=22.991 | | E(DIHE)=4.445 E(IMPR)=7.452 E(VDW )=33.111 E(ELEC)=111.497 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=6.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16702.159 E(kin)=2190.850 temperature=125.425 | | Etotal =-18893.009 grad(E)=17.848 E(BOND)=1219.283 E(ANGL)=741.286 | | E(DIHE)=2841.761 E(IMPR)=156.864 E(VDW )=1442.509 E(ELEC)=-25396.218 | | E(HARM)=0.000 E(CDIH)=8.705 E(NCS )=0.000 E(NOE )=92.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16699.690 E(kin)=2180.164 temperature=124.813 | | Etotal =-18879.854 grad(E)=17.825 E(BOND)=1194.973 E(ANGL)=735.326 | | E(DIHE)=2839.928 E(IMPR)=157.805 E(VDW )=1480.088 E(ELEC)=-25390.126 | | E(HARM)=0.000 E(CDIH)=9.334 E(NCS )=0.000 E(NOE )=92.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.417 E(kin)=14.553 temperature=0.833 | | Etotal =17.077 grad(E)=0.203 E(BOND)=19.605 E(ANGL)=13.126 | | E(DIHE)=4.522 E(IMPR)=6.434 E(VDW )=37.029 E(ELEC)=47.428 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=2.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16633.220 E(kin)=2199.938 temperature=125.945 | | Etotal =-18833.158 grad(E)=17.954 E(BOND)=1205.162 E(ANGL)=733.811 | | E(DIHE)=2839.157 E(IMPR)=161.323 E(VDW )=1520.693 E(ELEC)=-25395.567 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=93.907 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.005 E(kin)=30.830 temperature=1.765 | | Etotal =102.496 grad(E)=0.302 E(BOND)=25.520 E(ANGL)=20.983 | | E(DIHE)=4.487 E(IMPR)=7.491 E(VDW )=41.408 E(ELEC)=99.478 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=5.720 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.01186 0.00298 0.01578 ang. mom. [amu A/ps] : -22181.00306 77804.74850 -55925.03264 kin. ener. [Kcal/mol] : 0.13956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17118.846 E(kin)=1749.456 temperature=100.155 | | Etotal =-18868.303 grad(E)=17.979 E(BOND)=1219.283 E(ANGL)=765.993 | | E(DIHE)=2841.761 E(IMPR)=156.864 E(VDW )=1442.509 E(ELEC)=-25396.218 | | E(HARM)=0.000 E(CDIH)=8.705 E(NCS )=0.000 E(NOE )=92.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17582.907 E(kin)=1772.870 temperature=101.496 | | Etotal =-19355.777 grad(E)=16.057 E(BOND)=1104.819 E(ANGL)=643.826 | | E(DIHE)=2837.906 E(IMPR)=138.244 E(VDW )=1572.776 E(ELEC)=-25756.129 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=92.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17417.257 E(kin)=1803.326 temperature=103.239 | | Etotal =-19220.583 grad(E)=16.508 E(BOND)=1117.127 E(ANGL)=659.210 | | E(DIHE)=2839.514 E(IMPR)=146.807 E(VDW )=1502.693 E(ELEC)=-25585.696 | | E(HARM)=0.000 E(CDIH)=8.900 E(NCS )=0.000 E(NOE )=90.862 | | 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)=143.328 E(kin)=36.337 temperature=2.080 | | Etotal =118.319 grad(E)=0.458 E(BOND)=21.589 E(ANGL)=26.890 | | E(DIHE)=2.014 E(IMPR)=7.924 E(VDW )=39.403 E(ELEC)=115.281 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=2.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17650.174 E(kin)=1747.814 temperature=100.061 | | Etotal =-19397.988 grad(E)=15.929 E(BOND)=1104.284 E(ANGL)=613.935 | | E(DIHE)=2827.634 E(IMPR)=137.199 E(VDW )=1604.782 E(ELEC)=-25783.606 | | E(HARM)=0.000 E(CDIH)=8.275 E(NCS )=0.000 E(NOE )=89.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17618.415 E(kin)=1754.204 temperature=100.427 | | Etotal =-19372.619 grad(E)=16.079 E(BOND)=1094.062 E(ANGL)=633.811 | | E(DIHE)=2835.909 E(IMPR)=140.508 E(VDW )=1621.696 E(ELEC)=-25800.436 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=93.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.819 E(kin)=12.915 temperature=0.739 | | Etotal =20.966 grad(E)=0.181 E(BOND)=16.948 E(ANGL)=12.809 | | E(DIHE)=5.808 E(IMPR)=5.308 E(VDW )=16.553 E(ELEC)=20.964 | | E(HARM)=0.000 E(CDIH)=1.385 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)=-17517.836 E(kin)=1778.765 temperature=101.833 | | Etotal =-19296.601 grad(E)=16.294 E(BOND)=1105.595 E(ANGL)=646.510 | | E(DIHE)=2837.712 E(IMPR)=143.657 E(VDW )=1562.195 E(ELEC)=-25693.066 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=92.401 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.279 E(kin)=36.699 temperature=2.101 | | Etotal =114.010 grad(E)=0.409 E(BOND)=22.575 E(ANGL)=24.594 | | E(DIHE)=4.705 E(IMPR)=7.444 E(VDW )=66.736 E(ELEC)=135.621 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=3.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17673.352 E(kin)=1757.743 temperature=100.630 | | Etotal =-19431.095 grad(E)=15.931 E(BOND)=1088.479 E(ANGL)=624.328 | | E(DIHE)=2829.704 E(IMPR)=136.237 E(VDW )=1590.102 E(ELEC)=-25800.369 | | E(HARM)=0.000 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=93.851 | | 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)=-17675.379 E(kin)=1750.054 temperature=100.190 | | Etotal =-19425.433 grad(E)=15.934 E(BOND)=1089.750 E(ANGL)=618.962 | | E(DIHE)=2829.483 E(IMPR)=140.011 E(VDW )=1615.116 E(ELEC)=-25821.687 | | E(HARM)=0.000 E(CDIH)=7.490 E(NCS )=0.000 E(NOE )=95.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.504 E(kin)=13.435 temperature=0.769 | | Etotal =15.213 grad(E)=0.150 E(BOND)=15.853 E(ANGL)=11.087 | | E(DIHE)=3.422 E(IMPR)=4.329 E(VDW )=16.771 E(ELEC)=21.141 | | E(HARM)=0.000 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=4.182 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17570.350 E(kin)=1769.195 temperature=101.285 | | Etotal =-19339.545 grad(E)=16.174 E(BOND)=1100.313 E(ANGL)=637.328 | | E(DIHE)=2834.969 E(IMPR)=142.442 E(VDW )=1579.835 E(ELEC)=-25735.940 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=93.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.757 E(kin)=33.782 temperature=1.934 | | Etotal =111.494 grad(E)=0.385 E(BOND)=21.894 E(ANGL)=24.756 | | E(DIHE)=5.806 E(IMPR)=6.793 E(VDW )=60.706 E(ELEC)=126.835 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=3.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17658.338 E(kin)=1738.919 temperature=99.552 | | Etotal =-19397.257 grad(E)=16.188 E(BOND)=1137.042 E(ANGL)=632.766 | | E(DIHE)=2834.763 E(IMPR)=143.748 E(VDW )=1624.973 E(ELEC)=-25869.073 | | E(HARM)=0.000 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=90.282 | | 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)=-17661.430 E(kin)=1744.738 temperature=99.885 | | Etotal =-19406.168 grad(E)=15.952 E(BOND)=1090.896 E(ANGL)=626.712 | | E(DIHE)=2831.243 E(IMPR)=139.555 E(VDW )=1575.882 E(ELEC)=-25772.100 | | E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=93.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.941 E(kin)=12.549 temperature=0.718 | | Etotal =16.474 grad(E)=0.132 E(BOND)=18.019 E(ANGL)=10.486 | | E(DIHE)=3.278 E(IMPR)=4.784 E(VDW )=28.633 E(ELEC)=39.551 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17593.120 E(kin)=1763.081 temperature=100.935 | | Etotal =-19356.201 grad(E)=16.118 E(BOND)=1097.959 E(ANGL)=634.674 | | E(DIHE)=2834.037 E(IMPR)=141.720 E(VDW )=1578.847 E(ELEC)=-25744.980 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=93.544 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.639 E(kin)=31.740 temperature=1.817 | | Etotal =101.110 grad(E)=0.353 E(BOND)=21.384 E(ANGL)=22.545 | | E(DIHE)=5.529 E(IMPR)=6.472 E(VDW )=54.515 E(ELEC)=112.702 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=3.976 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.01476 0.01288 -0.02232 ang. mom. [amu A/ps] : 18832.54824 77641.93118 703.85568 kin. ener. [Kcal/mol] : 0.30885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18093.448 E(kin)=1303.809 temperature=74.642 | | Etotal =-19397.257 grad(E)=16.188 E(BOND)=1137.042 E(ANGL)=632.766 | | E(DIHE)=2834.763 E(IMPR)=143.748 E(VDW )=1624.973 E(ELEC)=-25869.073 | | E(HARM)=0.000 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=90.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18552.183 E(kin)=1331.845 temperature=76.247 | | Etotal =-19884.027 grad(E)=14.101 E(BOND)=1013.589 E(ANGL)=529.844 | | E(DIHE)=2825.407 E(IMPR)=115.254 E(VDW )=1633.170 E(ELEC)=-26099.304 | | E(HARM)=0.000 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=91.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18390.422 E(kin)=1366.058 temperature=78.206 | | Etotal =-19756.480 grad(E)=14.497 E(BOND)=1009.655 E(ANGL)=551.734 | | E(DIHE)=2830.358 E(IMPR)=120.929 E(VDW )=1602.549 E(ELEC)=-25971.130 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=92.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.772 E(kin)=35.595 temperature=2.038 | | Etotal =113.916 grad(E)=0.448 E(BOND)=28.301 E(ANGL)=23.325 | | E(DIHE)=2.646 E(IMPR)=5.130 E(VDW )=17.176 E(ELEC)=68.470 | | E(HARM)=0.000 E(CDIH)=0.980 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 | ------------------------------------------------------------------------------- NBONDS: found 763626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18615.426 E(kin)=1325.998 temperature=75.913 | | Etotal =-19941.423 grad(E)=13.801 E(BOND)=1010.004 E(ANGL)=507.323 | | E(DIHE)=2821.567 E(IMPR)=114.573 E(VDW )=1701.995 E(ELEC)=-26190.921 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=86.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18592.495 E(kin)=1317.410 temperature=75.421 | | Etotal =-19909.905 grad(E)=13.986 E(BOND)=991.671 E(ANGL)=524.560 | | E(DIHE)=2824.362 E(IMPR)=118.167 E(VDW )=1693.670 E(ELEC)=-26158.598 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=90.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.259 E(kin)=12.921 temperature=0.740 | | Etotal =19.887 grad(E)=0.190 E(BOND)=17.309 E(ANGL)=9.534 | | E(DIHE)=2.744 E(IMPR)=4.215 E(VDW )=25.273 E(ELEC)=36.304 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=2.857 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18491.458 E(kin)=1341.734 temperature=76.814 | | Etotal =-19833.192 grad(E)=14.242 E(BOND)=1000.663 E(ANGL)=538.147 | | E(DIHE)=2827.360 E(IMPR)=119.548 E(VDW )=1648.110 E(ELEC)=-26064.864 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=91.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.420 E(kin)=36.175 temperature=2.071 | | Etotal =112.120 grad(E)=0.429 E(BOND)=25.122 E(ANGL)=22.407 | | E(DIHE)=4.031 E(IMPR)=4.894 E(VDW )=50.425 E(ELEC)=108.578 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=2.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18631.484 E(kin)=1330.603 temperature=76.176 | | Etotal =-19962.087 grad(E)=13.686 E(BOND)=992.115 E(ANGL)=518.311 | | E(DIHE)=2829.585 E(IMPR)=115.570 E(VDW )=1629.405 E(ELEC)=-26142.642 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=90.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18629.539 E(kin)=1312.095 temperature=75.117 | | Etotal =-19941.634 grad(E)=13.902 E(BOND)=990.518 E(ANGL)=525.089 | | E(DIHE)=2828.047 E(IMPR)=115.447 E(VDW )=1674.593 E(ELEC)=-26171.879 | | E(HARM)=0.000 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=89.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.419 E(kin)=11.303 temperature=0.647 | | Etotal =11.327 grad(E)=0.155 E(BOND)=18.768 E(ANGL)=8.199 | | E(DIHE)=3.895 E(IMPR)=4.497 E(VDW )=28.990 E(ELEC)=29.975 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=3.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18537.485 E(kin)=1331.854 temperature=76.248 | | Etotal =-19869.340 grad(E)=14.129 E(BOND)=997.281 E(ANGL)=533.794 | | E(DIHE)=2827.589 E(IMPR)=118.181 E(VDW )=1656.937 E(ELEC)=-26100.535 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=90.842 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.300 E(kin)=33.320 temperature=1.908 | | Etotal =105.056 grad(E)=0.395 E(BOND)=23.686 E(ANGL)=19.875 | | E(DIHE)=4.000 E(IMPR)=5.142 E(VDW )=46.164 E(ELEC)=103.459 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=3.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18623.666 E(kin)=1315.614 temperature=75.318 | | Etotal =-19939.280 grad(E)=13.822 E(BOND)=1000.498 E(ANGL)=540.640 | | E(DIHE)=2827.518 E(IMPR)=115.765 E(VDW )=1661.310 E(ELEC)=-26178.843 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=87.439 | | 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)=-18627.456 E(kin)=1308.938 temperature=74.936 | | Etotal =-19936.394 grad(E)=13.911 E(BOND)=986.842 E(ANGL)=534.756 | | E(DIHE)=2828.157 E(IMPR)=115.507 E(VDW )=1636.836 E(ELEC)=-26136.004 | | E(HARM)=0.000 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=89.869 | | 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)=8.781 E(kin)=10.833 temperature=0.620 | | Etotal =13.228 grad(E)=0.138 E(BOND)=19.354 E(ANGL)=7.065 | | E(DIHE)=2.408 E(IMPR)=4.209 E(VDW )=11.464 E(ELEC)=22.341 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=2.665 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18559.978 E(kin)=1326.125 temperature=75.920 | | Etotal =-19886.103 grad(E)=14.074 E(BOND)=994.672 E(ANGL)=534.035 | | E(DIHE)=2827.731 E(IMPR)=117.512 E(VDW )=1651.912 E(ELEC)=-26109.403 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=90.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.917 E(kin)=30.991 temperature=1.774 | | Etotal =95.730 grad(E)=0.362 E(BOND)=23.127 E(ANGL)=17.576 | | E(DIHE)=3.675 E(IMPR)=5.060 E(VDW )=41.315 E(ELEC)=91.589 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=3.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.01562 -0.00195 -0.00391 ang. mom. [amu A/ps] : 4523.37179 53310.06720 -55840.30933 kin. ener. [Kcal/mol] : 0.09208 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19075.576 E(kin)=863.704 temperature=49.447 | | Etotal =-19939.280 grad(E)=13.822 E(BOND)=1000.498 E(ANGL)=540.640 | | E(DIHE)=2827.518 E(IMPR)=115.765 E(VDW )=1661.310 E(ELEC)=-26178.843 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=87.439 | | 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 767754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19525.549 E(kin)=903.668 temperature=51.735 | | Etotal =-20429.217 grad(E)=11.283 E(BOND)=895.013 E(ANGL)=435.290 | | E(DIHE)=2822.118 E(IMPR)=98.612 E(VDW )=1692.633 E(ELEC)=-26465.695 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=87.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19352.417 E(kin)=928.641 temperature=53.164 | | Etotal =-20281.058 grad(E)=11.865 E(BOND)=904.546 E(ANGL)=458.305 | | E(DIHE)=2824.702 E(IMPR)=98.482 E(VDW )=1651.493 E(ELEC)=-26315.318 | | E(HARM)=0.000 E(CDIH)=6.078 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 50 steps ----------------------- | E(kin)+E(total)=138.401 E(kin)=28.036 temperature=1.605 | | Etotal =117.900 grad(E)=0.522 E(BOND)=23.951 E(ANGL)=24.979 | | E(DIHE)=3.397 E(IMPR)=5.040 E(VDW )=24.237 E(ELEC)=96.090 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=2.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19583.104 E(kin)=882.495 temperature=50.522 | | Etotal =-20465.599 grad(E)=10.886 E(BOND)=915.699 E(ANGL)=406.099 | | E(DIHE)=2817.548 E(IMPR)=97.625 E(VDW )=1824.028 E(ELEC)=-26614.238 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=82.496 | | 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)=-19561.315 E(kin)=879.593 temperature=50.356 | | Etotal =-20440.907 grad(E)=11.234 E(BOND)=888.699 E(ANGL)=431.606 | | E(DIHE)=2819.112 E(IMPR)=93.088 E(VDW )=1780.344 E(ELEC)=-26548.080 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=88.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.644 E(kin)=12.848 temperature=0.736 | | Etotal =17.337 grad(E)=0.287 E(BOND)=23.051 E(ANGL)=10.330 | | E(DIHE)=2.496 E(IMPR)=3.217 E(VDW )=44.470 E(ELEC)=57.117 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.826 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19456.866 E(kin)=904.117 temperature=51.760 | | Etotal =-20360.983 grad(E)=11.549 E(BOND)=896.623 E(ANGL)=444.956 | | E(DIHE)=2821.907 E(IMPR)=95.785 E(VDW )=1715.919 E(ELEC)=-26431.699 | | E(HARM)=0.000 E(CDIH)=6.044 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.458 E(kin)=32.817 temperature=1.879 | | Etotal =116.140 grad(E)=0.527 E(BOND)=24.805 E(ANGL)=23.314 | | E(DIHE)=4.086 E(IMPR)=5.015 E(VDW )=73.710 E(ELEC)=140.685 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=2.774 | | 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 768914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19578.990 E(kin)=878.359 temperature=50.286 | | Etotal =-20457.349 grad(E)=11.048 E(BOND)=890.218 E(ANGL)=421.975 | | E(DIHE)=2822.266 E(IMPR)=91.384 E(VDW )=1753.794 E(ELEC)=-26539.255 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=94.575 | | 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)=-19586.584 E(kin)=872.932 temperature=49.975 | | Etotal =-20459.516 grad(E)=11.161 E(BOND)=884.882 E(ANGL)=423.818 | | E(DIHE)=2820.456 E(IMPR)=92.545 E(VDW )=1784.259 E(ELEC)=-26561.746 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=90.154 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.877 E(kin)=9.847 temperature=0.564 | | Etotal =10.811 grad(E)=0.190 E(BOND)=19.398 E(ANGL)=8.735 | | E(DIHE)=2.937 E(IMPR)=2.221 E(VDW )=17.763 E(ELEC)=21.503 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=3.269 | | 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)=-19500.105 E(kin)=893.722 temperature=51.165 | | Etotal =-20393.827 grad(E)=11.420 E(BOND)=892.709 E(ANGL)=437.910 | | E(DIHE)=2821.423 E(IMPR)=94.705 E(VDW )=1738.699 E(ELEC)=-26475.048 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=89.707 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.153 E(kin)=31.087 temperature=1.780 | | Etotal =105.777 grad(E)=0.480 E(BOND)=23.796 E(ANGL)=22.070 | | E(DIHE)=3.804 E(IMPR)=4.555 E(VDW )=69.030 E(ELEC)=130.795 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=2.965 | | 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 770832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19572.132 E(kin)=858.325 temperature=49.139 | | Etotal =-20430.457 grad(E)=11.579 E(BOND)=914.995 E(ANGL)=443.202 | | E(DIHE)=2820.419 E(IMPR)=85.414 E(VDW )=1734.036 E(ELEC)=-26524.117 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=88.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19573.904 E(kin)=872.618 temperature=49.957 | | Etotal =-20446.523 grad(E)=11.212 E(BOND)=886.180 E(ANGL)=429.023 | | E(DIHE)=2823.187 E(IMPR)=91.218 E(VDW )=1735.690 E(ELEC)=-26509.615 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=91.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.246 E(kin)=8.558 temperature=0.490 | | Etotal =9.057 grad(E)=0.203 E(BOND)=22.327 E(ANGL)=7.843 | | E(DIHE)=1.994 E(IMPR)=3.601 E(VDW )=6.325 E(ELEC)=20.008 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=3.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19518.555 E(kin)=888.446 temperature=50.863 | | Etotal =-20407.001 grad(E)=11.368 E(BOND)=891.077 E(ANGL)=435.688 | | E(DIHE)=2821.864 E(IMPR)=93.833 E(VDW )=1737.947 E(ELEC)=-26483.690 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=90.236 | | 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)=118.831 E(kin)=28.751 temperature=1.646 | | Etotal =94.513 grad(E)=0.437 E(BOND)=23.607 E(ANGL)=19.887 | | E(DIHE)=3.526 E(IMPR)=4.591 E(VDW )=59.880 E(ELEC)=114.693 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=3.350 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : -0.01932 0.01355 0.00552 ang. mom. [amu A/ps] : 46920.41331 55039.98638 23495.59801 kin. ener. [Kcal/mol] : 0.20568 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19996.038 E(kin)=434.419 temperature=24.870 | | Etotal =-20430.457 grad(E)=11.579 E(BOND)=914.995 E(ANGL)=443.202 | | E(DIHE)=2820.419 E(IMPR)=85.414 E(VDW )=1734.036 E(ELEC)=-26524.117 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=88.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20460.079 E(kin)=457.056 temperature=26.166 | | Etotal =-20917.135 grad(E)=8.025 E(BOND)=797.194 E(ANGL)=334.580 | | E(DIHE)=2814.715 E(IMPR)=68.226 E(VDW )=1787.128 E(ELEC)=-26814.917 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=90.857 | | 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)=-20296.817 E(kin)=493.368 temperature=28.245 | | Etotal =-20790.185 grad(E)=8.725 E(BOND)=806.173 E(ANGL)=354.363 | | E(DIHE)=2816.213 E(IMPR)=75.142 E(VDW )=1746.120 E(ELEC)=-26682.590 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=89.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.128 E(kin)=35.067 temperature=2.008 | | Etotal =114.073 grad(E)=0.776 E(BOND)=20.912 E(ANGL)=21.306 | | E(DIHE)=2.878 E(IMPR)=2.997 E(VDW )=19.698 E(ELEC)=92.017 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=2.265 | | 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 772231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20518.757 E(kin)=445.299 temperature=25.493 | | Etotal =-20964.056 grad(E)=7.611 E(BOND)=801.956 E(ANGL)=315.227 | | E(DIHE)=2813.628 E(IMPR)=73.058 E(VDW )=1889.128 E(ELEC)=-26949.293 | | E(HARM)=0.000 E(CDIH)=4.585 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20492.601 E(kin)=443.443 temperature=25.387 | | Etotal =-20936.044 grad(E)=7.917 E(BOND)=788.104 E(ANGL)=331.908 | | E(DIHE)=2815.379 E(IMPR)=70.351 E(VDW )=1854.161 E(ELEC)=-26890.190 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=89.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.587 E(kin)=9.541 temperature=0.546 | | Etotal =17.712 grad(E)=0.281 E(BOND)=12.296 E(ANGL)=7.599 | | E(DIHE)=1.773 E(IMPR)=1.495 E(VDW )=31.592 E(ELEC)=45.372 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=1.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20394.709 E(kin)=468.405 temperature=26.816 | | Etotal =-20863.114 grad(E)=8.321 E(BOND)=797.139 E(ANGL)=343.136 | | E(DIHE)=2815.796 E(IMPR)=72.746 E(VDW )=1800.140 E(ELEC)=-26786.390 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=89.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.225 E(kin)=35.826 temperature=2.051 | | Etotal =109.462 grad(E)=0.710 E(BOND)=19.388 E(ANGL)=19.542 | | E(DIHE)=2.427 E(IMPR)=3.368 E(VDW )=60.094 E(ELEC)=126.638 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=1.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20528.108 E(kin)=448.278 temperature=25.664 | | Etotal =-20976.385 grad(E)=7.652 E(BOND)=782.689 E(ANGL)=329.202 | | E(DIHE)=2817.942 E(IMPR)=71.508 E(VDW )=1804.526 E(ELEC)=-26875.271 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=87.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20527.333 E(kin)=438.071 temperature=25.079 | | Etotal =-20965.404 grad(E)=7.771 E(BOND)=785.445 E(ANGL)=332.026 | | E(DIHE)=2816.059 E(IMPR)=69.866 E(VDW )=1847.044 E(ELEC)=-26908.104 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=87.273 | | 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)=2.491 E(kin)=7.395 temperature=0.423 | | Etotal =7.048 grad(E)=0.179 E(BOND)=10.642 E(ANGL)=5.109 | | E(DIHE)=2.662 E(IMPR)=1.910 E(VDW )=31.200 E(ELEC)=29.902 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=1.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20438.917 E(kin)=458.294 temperature=26.237 | | Etotal =-20897.211 grad(E)=8.138 E(BOND)=793.241 E(ANGL)=339.433 | | E(DIHE)=2815.883 E(IMPR)=71.786 E(VDW )=1815.775 E(ELEC)=-26826.962 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=88.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.458 E(kin)=32.839 temperature=1.880 | | Etotal =101.635 grad(E)=0.643 E(BOND)=17.853 E(ANGL)=17.051 | | E(DIHE)=2.510 E(IMPR)=3.260 E(VDW )=56.753 E(ELEC)=119.506 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=2.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20500.129 E(kin)=425.102 temperature=24.337 | | Etotal =-20925.232 grad(E)=8.182 E(BOND)=805.964 E(ANGL)=347.463 | | E(DIHE)=2816.123 E(IMPR)=70.712 E(VDW )=1818.236 E(ELEC)=-26875.838 | | E(HARM)=0.000 E(CDIH)=5.602 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20516.728 E(kin)=432.966 temperature=24.787 | | Etotal =-20949.694 grad(E)=7.824 E(BOND)=784.623 E(ANGL)=336.932 | | E(DIHE)=2817.754 E(IMPR)=70.052 E(VDW )=1796.555 E(ELEC)=-26847.501 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=86.725 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.148 E(kin)=4.917 temperature=0.281 | | Etotal =11.727 grad(E)=0.129 E(BOND)=11.016 E(ANGL)=3.856 | | E(DIHE)=0.756 E(IMPR)=1.269 E(VDW )=11.099 E(ELEC)=18.971 | | E(HARM)=0.000 E(CDIH)=0.393 E(NCS )=0.000 E(NOE )=1.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20458.370 E(kin)=451.962 temperature=25.875 | | Etotal =-20910.332 grad(E)=8.059 E(BOND)=791.086 E(ANGL)=338.808 | | E(DIHE)=2816.351 E(IMPR)=71.353 E(VDW )=1810.970 E(ELEC)=-26832.096 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=88.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.007 E(kin)=30.580 temperature=1.751 | | Etotal =91.094 grad(E)=0.577 E(BOND)=16.832 E(ANGL)=14.931 | | E(DIHE)=2.351 E(IMPR)=2.989 E(VDW )=50.157 E(ELEC)=104.309 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=2.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16653 1.87455 36.48550 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20925.232 grad(E)=8.182 E(BOND)=805.964 E(ANGL)=347.463 | | E(DIHE)=2816.123 E(IMPR)=70.712 E(VDW )=1818.236 E(ELEC)=-26875.838 | | E(HARM)=0.000 E(CDIH)=5.602 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20933.293 grad(E)=7.941 E(BOND)=802.023 E(ANGL)=343.932 | | E(DIHE)=2816.127 E(IMPR)=70.151 E(VDW )=1818.150 E(ELEC)=-26875.742 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=86.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20994.941 grad(E)=5.899 E(BOND)=770.875 E(ANGL)=317.356 | | E(DIHE)=2816.198 E(IMPR)=66.295 E(VDW )=1817.454 E(ELEC)=-26874.884 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=86.521 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21063.400 grad(E)=4.303 E(BOND)=725.989 E(ANGL)=292.259 | | E(DIHE)=2816.692 E(IMPR)=66.467 E(VDW )=1816.303 E(ELEC)=-26872.606 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=86.598 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21087.579 grad(E)=6.227 E(BOND)=701.362 E(ANGL)=282.871 | | E(DIHE)=2816.306 E(IMPR)=77.881 E(VDW )=1814.314 E(ELEC)=-26871.436 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=86.419 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21091.349 grad(E)=4.406 E(BOND)=706.106 E(ANGL)=284.847 | | E(DIHE)=2816.391 E(IMPR)=67.042 E(VDW )=1814.808 E(ELEC)=-26871.750 | | E(HARM)=0.000 E(CDIH)=4.745 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21125.211 grad(E)=2.335 E(BOND)=691.504 E(ANGL)=274.966 | | E(DIHE)=2816.029 E(IMPR)=60.678 E(VDW )=1812.273 E(ELEC)=-26871.539 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=86.225 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21126.792 grad(E)=2.715 E(BOND)=690.837 E(ANGL)=273.734 | | E(DIHE)=2815.960 E(IMPR)=61.679 E(VDW )=1811.664 E(ELEC)=-26871.485 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=86.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21139.533 grad(E)=2.828 E(BOND)=686.657 E(ANGL)=270.397 | | E(DIHE)=2816.353 E(IMPR)=59.867 E(VDW )=1809.398 E(ELEC)=-26872.873 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=86.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21139.569 grad(E)=2.681 E(BOND)=686.762 E(ANGL)=270.495 | | E(DIHE)=2816.331 E(IMPR)=59.464 E(VDW )=1809.508 E(ELEC)=-26872.802 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=86.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21153.447 grad(E)=2.577 E(BOND)=682.774 E(ANGL)=267.191 | | E(DIHE)=2816.536 E(IMPR)=58.251 E(VDW )=1806.632 E(ELEC)=-26875.414 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=85.796 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21153.629 grad(E)=2.887 E(BOND)=682.635 E(ANGL)=266.980 | | E(DIHE)=2816.567 E(IMPR)=59.074 E(VDW )=1806.281 E(ELEC)=-26875.748 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=85.771 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21170.650 grad(E)=2.047 E(BOND)=680.808 E(ANGL)=263.318 | | E(DIHE)=2816.153 E(IMPR)=55.679 E(VDW )=1802.807 E(ELEC)=-26879.802 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=85.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21171.441 grad(E)=2.477 E(BOND)=681.317 E(ANGL)=262.941 | | E(DIHE)=2816.060 E(IMPR)=56.807 E(VDW )=1801.957 E(ELEC)=-26880.877 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=85.416 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21183.791 grad(E)=2.640 E(BOND)=681.011 E(ANGL)=259.240 | | E(DIHE)=2816.181 E(IMPR)=57.889 E(VDW )=1798.160 E(ELEC)=-26886.338 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=85.146 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21183.832 grad(E)=2.492 E(BOND)=680.867 E(ANGL)=259.340 | | E(DIHE)=2816.171 E(IMPR)=57.400 E(VDW )=1798.354 E(ELEC)=-26886.041 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=85.159 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21199.283 grad(E)=1.977 E(BOND)=681.678 E(ANGL)=255.754 | | E(DIHE)=2816.551 E(IMPR)=55.653 E(VDW )=1794.428 E(ELEC)=-26893.214 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=84.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21200.282 grad(E)=2.492 E(BOND)=683.086 E(ANGL)=255.298 | | E(DIHE)=2816.699 E(IMPR)=57.086 E(VDW )=1793.267 E(ELEC)=-26895.542 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=84.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21219.622 grad(E)=2.017 E(BOND)=683.057 E(ANGL)=251.864 | | E(DIHE)=2816.726 E(IMPR)=56.775 E(VDW )=1789.126 E(ELEC)=-26906.932 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=84.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21220.237 grad(E)=2.387 E(BOND)=684.172 E(ANGL)=252.050 | | E(DIHE)=2816.753 E(IMPR)=57.935 E(VDW )=1788.393 E(ELEC)=-26909.342 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=84.880 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21225.411 grad(E)=4.770 E(BOND)=687.091 E(ANGL)=251.903 | | E(DIHE)=2816.651 E(IMPR)=67.230 E(VDW )=1784.867 E(ELEC)=-26922.873 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=84.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21230.901 grad(E)=2.593 E(BOND)=684.206 E(ANGL)=251.194 | | E(DIHE)=2816.670 E(IMPR)=58.396 E(VDW )=1786.143 E(ELEC)=-26917.235 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=84.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21240.753 grad(E)=1.840 E(BOND)=686.424 E(ANGL)=251.150 | | E(DIHE)=2816.654 E(IMPR)=56.159 E(VDW )=1784.115 E(ELEC)=-26924.984 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=84.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21240.811 grad(E)=1.700 E(BOND)=686.048 E(ANGL)=251.049 | | E(DIHE)=2816.653 E(IMPR)=55.916 E(VDW )=1784.239 E(ELEC)=-26924.435 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=84.920 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21246.673 grad(E)=1.289 E(BOND)=685.647 E(ANGL)=250.201 | | E(DIHE)=2816.514 E(IMPR)=54.543 E(VDW )=1783.375 E(ELEC)=-26926.740 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=84.950 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21247.637 grad(E)=1.794 E(BOND)=686.056 E(ANGL)=250.091 | | E(DIHE)=2816.448 E(IMPR)=55.145 E(VDW )=1782.909 E(ELEC)=-26928.124 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=84.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21252.768 grad(E)=2.487 E(BOND)=685.486 E(ANGL)=249.123 | | E(DIHE)=2816.290 E(IMPR)=56.336 E(VDW )=1781.577 E(ELEC)=-26931.482 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=85.029 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21253.105 grad(E)=1.960 E(BOND)=685.391 E(ANGL)=249.161 | | E(DIHE)=2816.317 E(IMPR)=55.145 E(VDW )=1781.816 E(ELEC)=-26930.816 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=85.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21260.954 grad(E)=1.296 E(BOND)=683.803 E(ANGL)=248.458 | | E(DIHE)=2816.236 E(IMPR)=53.671 E(VDW )=1780.821 E(ELEC)=-26933.823 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=85.068 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21262.792 grad(E)=1.727 E(BOND)=683.654 E(ANGL)=248.744 | | E(DIHE)=2816.198 E(IMPR)=54.597 E(VDW )=1780.208 E(ELEC)=-26936.132 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=85.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21271.680 grad(E)=1.288 E(BOND)=682.039 E(ANGL)=248.698 | | E(DIHE)=2815.484 E(IMPR)=54.295 E(VDW )=1779.329 E(ELEC)=-26941.379 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=85.266 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21271.985 grad(E)=1.528 E(BOND)=682.285 E(ANGL)=249.021 | | E(DIHE)=2815.335 E(IMPR)=54.859 E(VDW )=1779.198 E(ELEC)=-26942.543 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=85.305 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21274.598 grad(E)=2.719 E(BOND)=681.565 E(ANGL)=249.564 | | E(DIHE)=2814.797 E(IMPR)=57.435 E(VDW )=1778.991 E(ELEC)=-26947.136 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=85.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21276.375 grad(E)=1.553 E(BOND)=681.232 E(ANGL)=249.036 | | E(DIHE)=2814.996 E(IMPR)=54.665 E(VDW )=1779.018 E(ELEC)=-26945.356 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=85.447 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21281.052 grad(E)=1.374 E(BOND)=680.035 E(ANGL)=249.084 | | E(DIHE)=2814.848 E(IMPR)=53.872 E(VDW )=1779.188 E(ELEC)=-26948.393 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=85.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21281.072 grad(E)=1.466 E(BOND)=680.023 E(ANGL)=249.139 | | E(DIHE)=2814.839 E(IMPR)=53.990 E(VDW )=1779.207 E(ELEC)=-26948.605 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=85.633 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21286.287 grad(E)=1.456 E(BOND)=679.437 E(ANGL)=248.999 | | E(DIHE)=2814.656 E(IMPR)=53.593 E(VDW )=1779.770 E(ELEC)=-26953.178 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=85.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21286.634 grad(E)=1.878 E(BOND)=679.523 E(ANGL)=249.158 | | E(DIHE)=2814.601 E(IMPR)=54.302 E(VDW )=1779.996 E(ELEC)=-26954.697 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=85.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.280 grad(E)=1.447 E(BOND)=680.969 E(ANGL)=249.486 | | E(DIHE)=2814.287 E(IMPR)=53.291 E(VDW )=1781.319 E(ELEC)=-26962.250 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=85.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21292.282 grad(E)=1.469 E(BOND)=681.008 E(ANGL)=249.504 | | E(DIHE)=2814.282 E(IMPR)=53.326 E(VDW )=1781.342 E(ELEC)=-26962.365 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=85.891 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21296.854 grad(E)=1.216 E(BOND)=682.265 E(ANGL)=248.587 | | E(DIHE)=2814.031 E(IMPR)=53.229 E(VDW )=1782.335 E(ELEC)=-26968.009 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=85.929 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21297.391 grad(E)=1.656 E(BOND)=683.249 E(ANGL)=248.389 | | E(DIHE)=2813.920 E(IMPR)=54.140 E(VDW )=1782.859 E(ELEC)=-26970.705 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=85.950 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21301.543 grad(E)=1.676 E(BOND)=686.001 E(ANGL)=247.458 | | E(DIHE)=2813.609 E(IMPR)=54.608 E(VDW )=1784.560 E(ELEC)=-26978.684 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=86.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21301.694 grad(E)=1.388 E(BOND)=685.406 E(ANGL)=247.505 | | E(DIHE)=2813.655 E(IMPR)=54.023 E(VDW )=1784.271 E(ELEC)=-26977.430 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=86.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21305.950 grad(E)=0.936 E(BOND)=685.442 E(ANGL)=246.641 | | E(DIHE)=2813.579 E(IMPR)=53.255 E(VDW )=1785.354 E(ELEC)=-26981.113 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=86.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21306.792 grad(E)=1.258 E(BOND)=686.056 E(ANGL)=246.409 | | E(DIHE)=2813.541 E(IMPR)=53.737 E(VDW )=1786.164 E(ELEC)=-26983.620 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=86.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21311.298 grad(E)=1.111 E(BOND)=685.955 E(ANGL)=245.791 | | E(DIHE)=2813.243 E(IMPR)=53.142 E(VDW )=1788.255 E(ELEC)=-26988.457 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=86.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21311.324 grad(E)=1.198 E(BOND)=686.048 E(ANGL)=245.801 | | E(DIHE)=2813.221 E(IMPR)=53.254 E(VDW )=1788.437 E(ELEC)=-26988.850 | | E(HARM)=0.000 E(CDIH)=4.762 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21313.329 grad(E)=2.190 E(BOND)=686.735 E(ANGL)=245.927 | | E(DIHE)=2813.319 E(IMPR)=54.623 E(VDW )=1790.751 E(ELEC)=-26995.298 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=85.825 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21314.038 grad(E)=1.392 E(BOND)=686.274 E(ANGL)=245.721 | | E(DIHE)=2813.280 E(IMPR)=53.213 E(VDW )=1789.941 E(ELEC)=-26993.123 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=85.883 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21317.441 grad(E)=0.938 E(BOND)=686.511 E(ANGL)=245.837 | | E(DIHE)=2813.482 E(IMPR)=52.356 E(VDW )=1791.544 E(ELEC)=-26997.713 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=85.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21317.675 grad(E)=1.165 E(BOND)=686.821 E(ANGL)=246.034 | | E(DIHE)=2813.556 E(IMPR)=52.560 E(VDW )=1792.115 E(ELEC)=-26999.271 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=85.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21321.056 grad(E)=1.002 E(BOND)=685.584 E(ANGL)=245.783 | | E(DIHE)=2813.548 E(IMPR)=52.446 E(VDW )=1793.782 E(ELEC)=-27002.557 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=85.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21321.471 grad(E)=1.380 E(BOND)=685.293 E(ANGL)=245.875 | | E(DIHE)=2813.552 E(IMPR)=53.040 E(VDW )=1794.643 E(ELEC)=-27004.173 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=85.610 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21323.380 grad(E)=1.819 E(BOND)=683.549 E(ANGL)=245.785 | | E(DIHE)=2813.399 E(IMPR)=54.159 E(VDW )=1797.421 E(ELEC)=-27007.887 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=85.604 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21324.006 grad(E)=1.126 E(BOND)=683.914 E(ANGL)=245.670 | | E(DIHE)=2813.445 E(IMPR)=52.929 E(VDW )=1796.473 E(ELEC)=-27006.659 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=85.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21326.429 grad(E)=0.722 E(BOND)=682.728 E(ANGL)=245.128 | | E(DIHE)=2813.318 E(IMPR)=52.619 E(VDW )=1797.700 E(ELEC)=-27008.159 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=85.637 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21327.003 grad(E)=0.937 E(BOND)=682.182 E(ANGL)=244.939 | | E(DIHE)=2813.226 E(IMPR)=53.018 E(VDW )=1798.690 E(ELEC)=-27009.322 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=85.668 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21329.520 grad(E)=0.775 E(BOND)=682.320 E(ANGL)=244.778 | | E(DIHE)=2812.960 E(IMPR)=52.736 E(VDW )=1800.254 E(ELEC)=-27012.943 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=85.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21329.639 grad(E)=0.950 E(BOND)=682.524 E(ANGL)=244.845 | | E(DIHE)=2812.892 E(IMPR)=52.919 E(VDW )=1800.689 E(ELEC)=-27013.918 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=85.749 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21331.584 grad(E)=1.468 E(BOND)=683.593 E(ANGL)=245.277 | | E(DIHE)=2812.702 E(IMPR)=53.602 E(VDW )=1802.674 E(ELEC)=-27019.834 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=85.818 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21331.727 grad(E)=1.147 E(BOND)=683.268 E(ANGL)=245.112 | | E(DIHE)=2812.738 E(IMPR)=53.112 E(VDW )=1802.251 E(ELEC)=-27018.608 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=85.803 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21334.227 grad(E)=0.869 E(BOND)=684.122 E(ANGL)=245.417 | | E(DIHE)=2812.714 E(IMPR)=52.667 E(VDW )=1803.784 E(ELEC)=-27023.276 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=85.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21334.327 grad(E)=1.044 E(BOND)=684.454 E(ANGL)=245.576 | | E(DIHE)=2812.712 E(IMPR)=52.838 E(VDW )=1804.173 E(ELEC)=-27024.417 | | E(HARM)=0.000 E(CDIH)=4.497 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21336.233 grad(E)=1.239 E(BOND)=685.029 E(ANGL)=245.294 | | E(DIHE)=2812.708 E(IMPR)=53.084 E(VDW )=1805.810 E(ELEC)=-27028.464 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=85.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21336.260 grad(E)=1.102 E(BOND)=684.929 E(ANGL)=245.295 | | E(DIHE)=2812.707 E(IMPR)=52.905 E(VDW )=1805.632 E(ELEC)=-27028.037 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=85.850 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21338.449 grad(E)=0.727 E(BOND)=685.445 E(ANGL)=244.860 | | E(DIHE)=2812.670 E(IMPR)=52.572 E(VDW )=1807.119 E(ELEC)=-27031.421 | | E(HARM)=0.000 E(CDIH)=4.465 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21338.488 grad(E)=0.821 E(BOND)=685.605 E(ANGL)=244.848 | | E(DIHE)=2812.666 E(IMPR)=52.668 E(VDW )=1807.353 E(ELEC)=-27031.936 | | E(HARM)=0.000 E(CDIH)=4.469 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.276 grad(E)=0.683 E(BOND)=685.742 E(ANGL)=244.629 | | E(DIHE)=2812.617 E(IMPR)=52.617 E(VDW )=1808.378 E(ELEC)=-27034.489 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=85.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.722 grad(E)=1.042 E(BOND)=686.153 E(ANGL)=244.648 | | E(DIHE)=2812.582 E(IMPR)=53.027 E(VDW )=1809.235 E(ELEC)=-27036.547 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=85.757 | | 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 775414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21342.160 grad(E)=1.324 E(BOND)=687.144 E(ANGL)=244.899 | | E(DIHE)=2812.552 E(IMPR)=53.455 E(VDW )=1811.189 E(ELEC)=-27041.416 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=85.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21342.369 grad(E)=0.937 E(BOND)=686.789 E(ANGL)=244.765 | | E(DIHE)=2812.558 E(IMPR)=52.938 E(VDW )=1810.663 E(ELEC)=-27040.139 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=85.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.330 grad(E)=0.620 E(BOND)=686.907 E(ANGL)=244.715 | | E(DIHE)=2812.528 E(IMPR)=52.635 E(VDW )=1811.813 E(ELEC)=-27042.878 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=85.598 | | 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= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.906 grad(E)=0.821 E(BOND)=687.411 E(ANGL)=244.934 | | E(DIHE)=2812.511 E(IMPR)=52.830 E(VDW )=1812.904 E(ELEC)=-27045.364 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=85.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21346.872 grad(E)=0.903 E(BOND)=686.425 E(ANGL)=244.299 | | E(DIHE)=2812.474 E(IMPR)=52.883 E(VDW )=1814.777 E(ELEC)=-27047.611 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=85.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21346.872 grad(E)=0.911 E(BOND)=686.420 E(ANGL)=244.296 | | E(DIHE)=2812.474 E(IMPR)=52.892 E(VDW )=1814.794 E(ELEC)=-27047.632 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=85.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21347.926 grad(E)=1.427 E(BOND)=685.336 E(ANGL)=243.928 | | E(DIHE)=2812.570 E(IMPR)=53.382 E(VDW )=1816.865 E(ELEC)=-27049.910 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=85.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21348.215 grad(E)=0.931 E(BOND)=685.568 E(ANGL)=243.975 | | E(DIHE)=2812.537 E(IMPR)=52.805 E(VDW )=1816.196 E(ELEC)=-27049.190 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=85.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21349.805 grad(E)=0.650 E(BOND)=685.021 E(ANGL)=243.958 | | E(DIHE)=2812.554 E(IMPR)=52.572 E(VDW )=1817.652 E(ELEC)=-27051.431 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=85.509 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21349.861 grad(E)=0.769 E(BOND)=684.970 E(ANGL)=244.002 | | E(DIHE)=2812.560 E(IMPR)=52.690 E(VDW )=1817.988 E(ELEC)=-27051.935 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=85.514 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21351.248 grad(E)=0.678 E(BOND)=684.892 E(ANGL)=244.191 | | E(DIHE)=2812.482 E(IMPR)=52.628 E(VDW )=1819.319 E(ELEC)=-27054.588 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=85.532 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21351.329 grad(E)=0.853 E(BOND)=684.952 E(ANGL)=244.309 | | E(DIHE)=2812.460 E(IMPR)=52.795 E(VDW )=1819.734 E(ELEC)=-27055.397 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=85.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21352.365 grad(E)=1.027 E(BOND)=685.241 E(ANGL)=244.476 | | E(DIHE)=2812.476 E(IMPR)=52.837 E(VDW )=1821.637 E(ELEC)=-27058.859 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=85.569 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21352.463 grad(E)=0.770 E(BOND)=685.118 E(ANGL)=244.400 | | E(DIHE)=2812.471 E(IMPR)=52.600 E(VDW )=1821.199 E(ELEC)=-27058.073 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=85.561 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21353.793 grad(E)=0.562 E(BOND)=685.085 E(ANGL)=244.027 | | E(DIHE)=2812.498 E(IMPR)=52.298 E(VDW )=1822.484 E(ELEC)=-27060.045 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=85.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21354.115 grad(E)=0.801 E(BOND)=685.271 E(ANGL)=243.875 | | E(DIHE)=2812.524 E(IMPR)=52.396 E(VDW )=1823.519 E(ELEC)=-27061.597 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=85.610 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21355.400 grad(E)=1.034 E(BOND)=685.657 E(ANGL)=243.463 | | E(DIHE)=2812.625 E(IMPR)=52.535 E(VDW )=1825.891 E(ELEC)=-27065.523 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=85.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21355.467 grad(E)=0.833 E(BOND)=685.531 E(ANGL)=243.497 | | E(DIHE)=2812.605 E(IMPR)=52.319 E(VDW )=1825.453 E(ELEC)=-27064.811 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=85.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21357.007 grad(E)=0.635 E(BOND)=686.154 E(ANGL)=243.440 | | E(DIHE)=2812.571 E(IMPR)=52.147 E(VDW )=1827.420 E(ELEC)=-27068.715 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=85.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21357.038 grad(E)=0.726 E(BOND)=686.313 E(ANGL)=243.472 | | E(DIHE)=2812.567 E(IMPR)=52.228 E(VDW )=1827.746 E(ELEC)=-27069.348 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=85.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21358.280 grad(E)=0.799 E(BOND)=687.044 E(ANGL)=243.730 | | E(DIHE)=2812.402 E(IMPR)=52.369 E(VDW )=1829.575 E(ELEC)=-27073.470 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=85.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21358.282 grad(E)=0.833 E(BOND)=687.087 E(ANGL)=243.748 | | E(DIHE)=2812.395 E(IMPR)=52.404 E(VDW )=1829.654 E(ELEC)=-27073.644 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=85.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21359.163 grad(E)=0.968 E(BOND)=687.948 E(ANGL)=244.036 | | E(DIHE)=2812.255 E(IMPR)=52.641 E(VDW )=1831.626 E(ELEC)=-27077.855 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=85.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21359.245 grad(E)=0.725 E(BOND)=687.704 E(ANGL)=243.939 | | E(DIHE)=2812.285 E(IMPR)=52.398 E(VDW )=1831.176 E(ELEC)=-27076.905 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=85.803 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21360.328 grad(E)=0.490 E(BOND)=687.836 E(ANGL)=243.775 | | E(DIHE)=2812.232 E(IMPR)=52.202 E(VDW )=1832.402 E(ELEC)=-27078.983 | | E(HARM)=0.000 E(CDIH)=4.368 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21360.657 grad(E)=0.663 E(BOND)=688.159 E(ANGL)=243.741 | | E(DIHE)=2812.188 E(IMPR)=52.347 E(VDW )=1833.566 E(ELEC)=-27080.918 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=85.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21362.098 grad(E)=0.583 E(BOND)=687.867 E(ANGL)=243.235 | | E(DIHE)=2812.086 E(IMPR)=52.270 E(VDW )=1835.847 E(ELEC)=-27083.743 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=85.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21362.170 grad(E)=0.723 E(BOND)=687.892 E(ANGL)=243.162 | | E(DIHE)=2812.061 E(IMPR)=52.383 E(VDW )=1836.495 E(ELEC)=-27084.532 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=86.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21362.875 grad(E)=1.321 E(BOND)=687.927 E(ANGL)=243.099 | | E(DIHE)=2811.930 E(IMPR)=53.015 E(VDW )=1839.625 E(ELEC)=-27089.029 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=86.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21363.156 grad(E)=0.824 E(BOND)=687.832 E(ANGL)=243.059 | | E(DIHE)=2811.974 E(IMPR)=52.432 E(VDW )=1838.525 E(ELEC)=-27087.467 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=86.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21364.433 grad(E)=0.510 E(BOND)=687.852 E(ANGL)=243.162 | | E(DIHE)=2811.965 E(IMPR)=52.064 E(VDW )=1840.630 E(ELEC)=-27090.736 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=86.239 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21364.554 grad(E)=0.635 E(BOND)=687.979 E(ANGL)=243.289 | | E(DIHE)=2811.964 E(IMPR)=52.094 E(VDW )=1841.520 E(ELEC)=-27092.096 | | E(HARM)=0.000 E(CDIH)=4.407 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21365.674 grad(E)=0.547 E(BOND)=687.620 E(ANGL)=243.117 | | E(DIHE)=2812.016 E(IMPR)=52.050 E(VDW )=1843.372 E(ELEC)=-27094.580 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=86.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21365.827 grad(E)=0.766 E(BOND)=687.567 E(ANGL)=243.109 | | E(DIHE)=2812.046 E(IMPR)=52.222 E(VDW )=1844.365 E(ELEC)=-27095.892 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=86.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21366.261 grad(E)=1.210 E(BOND)=687.295 E(ANGL)=243.018 | | E(DIHE)=2812.002 E(IMPR)=52.764 E(VDW )=1847.254 E(ELEC)=-27099.407 | | E(HARM)=0.000 E(CDIH)=4.371 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21366.594 grad(E)=0.663 E(BOND)=687.328 E(ANGL)=243.003 | | E(DIHE)=2812.018 E(IMPR)=52.185 E(VDW )=1846.099 E(ELEC)=-27098.014 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=86.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-21367.450 grad(E)=0.476 E(BOND)=687.007 E(ANGL)=242.917 | | E(DIHE)=2811.946 E(IMPR)=52.051 E(VDW )=1847.386 E(ELEC)=-27099.576 | | E(HARM)=0.000 E(CDIH)=4.391 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21367.721 grad(E)=0.681 E(BOND)=686.849 E(ANGL)=242.933 | | E(DIHE)=2811.881 E(IMPR)=52.202 E(VDW )=1848.635 E(ELEC)=-27101.072 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=86.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21368.618 grad(E)=0.822 E(BOND)=686.948 E(ANGL)=243.353 | | E(DIHE)=2811.851 E(IMPR)=52.066 E(VDW )=1851.113 E(ELEC)=-27104.853 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=86.443 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21368.657 grad(E)=0.672 E(BOND)=686.892 E(ANGL)=243.256 | | E(DIHE)=2811.855 E(IMPR)=51.970 E(VDW )=1850.689 E(ELEC)=-27104.212 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=86.441 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21369.627 grad(E)=0.624 E(BOND)=687.301 E(ANGL)=243.720 | | E(DIHE)=2811.835 E(IMPR)=51.926 E(VDW )=1852.670 E(ELEC)=-27107.948 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=86.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21369.631 grad(E)=0.666 E(BOND)=687.343 E(ANGL)=243.762 | | E(DIHE)=2811.834 E(IMPR)=51.961 E(VDW )=1852.810 E(ELEC)=-27108.208 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=86.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21370.702 grad(E)=0.623 E(BOND)=687.984 E(ANGL)=243.965 | | E(DIHE)=2811.789 E(IMPR)=51.999 E(VDW )=1854.899 E(ELEC)=-27112.109 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=86.399 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21370.718 grad(E)=0.703 E(BOND)=688.104 E(ANGL)=244.016 | | E(DIHE)=2811.783 E(IMPR)=52.075 E(VDW )=1855.190 E(ELEC)=-27112.646 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=86.394 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21371.546 grad(E)=0.854 E(BOND)=688.708 E(ANGL)=243.899 | | E(DIHE)=2811.680 E(IMPR)=52.402 E(VDW )=1857.494 E(ELEC)=-27116.351 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=86.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21371.596 grad(E)=0.676 E(BOND)=688.555 E(ANGL)=243.896 | | E(DIHE)=2811.699 E(IMPR)=52.201 E(VDW )=1857.047 E(ELEC)=-27115.640 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=86.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21372.645 grad(E)=0.458 E(BOND)=688.618 E(ANGL)=243.613 | | E(DIHE)=2811.630 E(IMPR)=52.129 E(VDW )=1858.712 E(ELEC)=-27117.902 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=86.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21372.747 grad(E)=0.585 E(BOND)=688.754 E(ANGL)=243.563 | | E(DIHE)=2811.603 E(IMPR)=52.245 E(VDW )=1859.429 E(ELEC)=-27118.859 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=86.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21373.705 grad(E)=0.683 E(BOND)=688.900 E(ANGL)=243.470 | | E(DIHE)=2811.428 E(IMPR)=52.457 E(VDW )=1861.258 E(ELEC)=-27121.630 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=86.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21373.716 grad(E)=0.762 E(BOND)=688.944 E(ANGL)=243.474 | | E(DIHE)=2811.408 E(IMPR)=52.540 E(VDW )=1861.480 E(ELEC)=-27121.963 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=86.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21374.441 grad(E)=0.819 E(BOND)=689.482 E(ANGL)=243.640 | | E(DIHE)=2811.262 E(IMPR)=52.686 E(VDW )=1863.515 E(ELEC)=-27125.313 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=85.967 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21374.490 grad(E)=0.636 E(BOND)=689.339 E(ANGL)=243.583 | | E(DIHE)=2811.291 E(IMPR)=52.527 E(VDW )=1863.102 E(ELEC)=-27124.641 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=85.987 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21375.317 grad(E)=0.443 E(BOND)=689.476 E(ANGL)=243.584 | | E(DIHE)=2811.310 E(IMPR)=52.356 E(VDW )=1864.168 E(ELEC)=-27126.442 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=85.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21375.648 grad(E)=0.611 E(BOND)=689.798 E(ANGL)=243.695 | | E(DIHE)=2811.337 E(IMPR)=52.470 E(VDW )=1865.407 E(ELEC)=-27128.502 | | E(HARM)=0.000 E(CDIH)=4.308 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21376.826 grad(E)=0.523 E(BOND)=689.321 E(ANGL)=243.424 | | E(DIHE)=2811.354 E(IMPR)=52.267 E(VDW )=1867.613 E(ELEC)=-27130.768 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=85.665 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21376.838 grad(E)=0.578 E(BOND)=689.305 E(ANGL)=243.418 | | E(DIHE)=2811.357 E(IMPR)=52.296 E(VDW )=1867.867 E(ELEC)=-27131.024 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=85.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-21377.375 grad(E)=1.067 E(BOND)=688.524 E(ANGL)=243.217 | | E(DIHE)=2811.282 E(IMPR)=52.593 E(VDW )=1870.197 E(ELEC)=-27133.013 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=85.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21377.551 grad(E)=0.687 E(BOND)=688.709 E(ANGL)=243.238 | | E(DIHE)=2811.305 E(IMPR)=52.275 E(VDW )=1869.419 E(ELEC)=-27132.357 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=85.568 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21378.332 grad(E)=0.484 E(BOND)=688.452 E(ANGL)=243.186 | | E(DIHE)=2811.260 E(IMPR)=52.066 E(VDW )=1870.979 E(ELEC)=-27134.116 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=85.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21378.339 grad(E)=0.530 E(BOND)=688.444 E(ANGL)=243.193 | | E(DIHE)=2811.256 E(IMPR)=52.085 E(VDW )=1871.145 E(ELEC)=-27134.301 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=85.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21379.059 grad(E)=0.414 E(BOND)=688.613 E(ANGL)=243.178 | | E(DIHE)=2811.245 E(IMPR)=52.035 E(VDW )=1872.167 E(ELEC)=-27136.165 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=85.575 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21379.351 grad(E)=0.650 E(BOND)=688.986 E(ANGL)=243.285 | | E(DIHE)=2811.235 E(IMPR)=52.187 E(VDW )=1873.364 E(ELEC)=-27138.323 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=85.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21379.578 grad(E)=1.180 E(BOND)=689.594 E(ANGL)=243.469 | | E(DIHE)=2811.119 E(IMPR)=52.645 E(VDW )=1875.587 E(ELEC)=-27141.934 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=85.702 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21379.921 grad(E)=0.601 E(BOND)=689.270 E(ANGL)=243.350 | | E(DIHE)=2811.168 E(IMPR)=52.113 E(VDW )=1874.611 E(ELEC)=-27140.359 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=85.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21380.635 grad(E)=0.414 E(BOND)=689.238 E(ANGL)=243.250 | | E(DIHE)=2811.048 E(IMPR)=51.955 E(VDW )=1875.656 E(ELEC)=-27141.682 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=85.692 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21380.835 grad(E)=0.570 E(BOND)=689.344 E(ANGL)=243.254 | | E(DIHE)=2810.946 E(IMPR)=51.993 E(VDW )=1876.588 E(ELEC)=-27142.844 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=85.718 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21381.428 grad(E)=0.779 E(BOND)=689.514 E(ANGL)=242.932 | | E(DIHE)=2810.809 E(IMPR)=52.132 E(VDW )=1878.266 E(ELEC)=-27145.006 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=85.796 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21381.478 grad(E)=0.596 E(BOND)=689.446 E(ANGL)=242.982 | | E(DIHE)=2810.838 E(IMPR)=51.979 E(VDW )=1877.897 E(ELEC)=-27144.535 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=85.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21382.288 grad(E)=0.410 E(BOND)=689.721 E(ANGL)=242.620 | | E(DIHE)=2810.804 E(IMPR)=51.841 E(VDW )=1879.151 E(ELEC)=-27146.433 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=85.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21382.347 grad(E)=0.512 E(BOND)=689.889 E(ANGL)=242.538 | | E(DIHE)=2810.795 E(IMPR)=51.889 E(VDW )=1879.595 E(ELEC)=-27147.097 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=85.887 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21383.095 grad(E)=0.526 E(BOND)=690.111 E(ANGL)=242.420 | | E(DIHE)=2810.676 E(IMPR)=52.043 E(VDW )=1880.803 E(ELEC)=-27149.260 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=85.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21383.116 grad(E)=0.622 E(BOND)=690.189 E(ANGL)=242.418 | | E(DIHE)=2810.654 E(IMPR)=52.140 E(VDW )=1881.045 E(ELEC)=-27149.686 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=85.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21383.662 grad(E)=0.735 E(BOND)=690.322 E(ANGL)=242.360 | | E(DIHE)=2810.604 E(IMPR)=52.356 E(VDW )=1882.424 E(ELEC)=-27151.896 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=85.987 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21383.712 grad(E)=0.553 E(BOND)=690.258 E(ANGL)=242.350 | | E(DIHE)=2810.614 E(IMPR)=52.198 E(VDW )=1882.111 E(ELEC)=-27151.401 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=85.978 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21384.350 grad(E)=0.394 E(BOND)=690.059 E(ANGL)=242.181 | | E(DIHE)=2810.602 E(IMPR)=52.108 E(VDW )=1882.860 E(ELEC)=-27152.311 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=85.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21384.437 grad(E)=0.528 E(BOND)=690.022 E(ANGL)=242.133 | | E(DIHE)=2810.599 E(IMPR)=52.190 E(VDW )=1883.261 E(ELEC)=-27152.790 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=85.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21385.009 grad(E)=0.693 E(BOND)=689.602 E(ANGL)=242.037 | | E(DIHE)=2810.520 E(IMPR)=52.196 E(VDW )=1884.221 E(ELEC)=-27153.737 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=86.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21385.019 grad(E)=0.609 E(BOND)=689.635 E(ANGL)=242.038 | | E(DIHE)=2810.529 E(IMPR)=52.148 E(VDW )=1884.108 E(ELEC)=-27153.627 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=85.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21385.580 grad(E)=0.511 E(BOND)=689.288 E(ANGL)=242.179 | | E(DIHE)=2810.468 E(IMPR)=51.998 E(VDW )=1884.943 E(ELEC)=-27154.622 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=86.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21385.581 grad(E)=0.493 E(BOND)=689.296 E(ANGL)=242.172 | | E(DIHE)=2810.470 E(IMPR)=51.990 E(VDW )=1884.913 E(ELEC)=-27154.587 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=86.029 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21386.137 grad(E)=0.334 E(BOND)=689.178 E(ANGL)=242.366 | | E(DIHE)=2810.446 E(IMPR)=51.839 E(VDW )=1885.451 E(ELEC)=-27155.600 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=86.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21386.331 grad(E)=0.448 E(BOND)=689.187 E(ANGL)=242.654 | | E(DIHE)=2810.425 E(IMPR)=51.823 E(VDW )=1886.014 E(ELEC)=-27156.643 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=86.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-21387.055 grad(E)=0.434 E(BOND)=689.329 E(ANGL)=242.317 | | E(DIHE)=2810.430 E(IMPR)=51.926 E(VDW )=1886.941 E(ELEC)=-27158.274 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=86.191 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21387.075 grad(E)=0.513 E(BOND)=689.397 E(ANGL)=242.276 | | E(DIHE)=2810.432 E(IMPR)=51.997 E(VDW )=1887.128 E(ELEC)=-27158.598 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=86.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21387.440 grad(E)=0.895 E(BOND)=689.434 E(ANGL)=241.742 | | E(DIHE)=2810.387 E(IMPR)=52.475 E(VDW )=1888.117 E(ELEC)=-27159.989 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=86.307 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21387.568 grad(E)=0.567 E(BOND)=689.379 E(ANGL)=241.893 | | E(DIHE)=2810.401 E(IMPR)=52.142 E(VDW )=1887.780 E(ELEC)=-27159.522 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=86.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21388.139 grad(E)=0.421 E(BOND)=689.318 E(ANGL)=241.639 | | E(DIHE)=2810.368 E(IMPR)=52.058 E(VDW )=1888.411 E(ELEC)=-27160.352 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=86.330 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21388.154 grad(E)=0.488 E(BOND)=689.329 E(ANGL)=241.605 | | E(DIHE)=2810.363 E(IMPR)=52.094 E(VDW )=1888.532 E(ELEC)=-27160.507 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=86.341 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21388.720 grad(E)=0.400 E(BOND)=689.514 E(ANGL)=241.552 | | E(DIHE)=2810.353 E(IMPR)=51.958 E(VDW )=1889.092 E(ELEC)=-27161.654 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=86.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21388.777 grad(E)=0.533 E(BOND)=689.642 E(ANGL)=241.559 | | E(DIHE)=2810.351 E(IMPR)=52.000 E(VDW )=1889.338 E(ELEC)=-27162.149 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=86.396 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21389.120 grad(E)=0.776 E(BOND)=690.284 E(ANGL)=241.696 | | E(DIHE)=2810.391 E(IMPR)=52.108 E(VDW )=1890.143 E(ELEC)=-27164.266 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=86.441 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21389.207 grad(E)=0.510 E(BOND)=690.054 E(ANGL)=241.633 | | E(DIHE)=2810.378 E(IMPR)=51.940 E(VDW )=1889.892 E(ELEC)=-27163.613 | | E(HARM)=0.000 E(CDIH)=4.083 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21389.737 grad(E)=0.346 E(BOND)=690.402 E(ANGL)=241.720 | | E(DIHE)=2810.447 E(IMPR)=51.753 E(VDW )=1890.401 E(ELEC)=-27164.985 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=86.442 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21389.806 grad(E)=0.453 E(BOND)=690.642 E(ANGL)=241.801 | | E(DIHE)=2810.485 E(IMPR)=51.752 E(VDW )=1890.667 E(ELEC)=-27165.690 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=86.450 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21390.314 grad(E)=0.481 E(BOND)=690.487 E(ANGL)=241.636 | | E(DIHE)=2810.533 E(IMPR)=51.754 E(VDW )=1891.344 E(ELEC)=-27166.580 | | E(HARM)=0.000 E(CDIH)=4.082 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21390.316 grad(E)=0.518 E(BOND)=690.483 E(ANGL)=241.628 | | E(DIHE)=2810.537 E(IMPR)=51.776 E(VDW )=1891.398 E(ELEC)=-27166.651 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=86.429 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21390.853 grad(E)=0.405 E(BOND)=690.155 E(ANGL)=241.386 | | E(DIHE)=2810.507 E(IMPR)=51.795 E(VDW )=1892.126 E(ELEC)=-27167.268 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=86.372 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21390.855 grad(E)=0.426 E(BOND)=690.144 E(ANGL)=241.377 | | E(DIHE)=2810.506 E(IMPR)=51.811 E(VDW )=1892.166 E(ELEC)=-27167.302 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=86.369 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21391.373 grad(E)=0.339 E(BOND)=690.064 E(ANGL)=241.282 | | E(DIHE)=2810.441 E(IMPR)=51.787 E(VDW )=1892.582 E(ELEC)=-27167.897 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=86.303 | | 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= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-21391.485 grad(E)=0.496 E(BOND)=690.103 E(ANGL)=241.272 | | E(DIHE)=2810.396 E(IMPR)=51.862 E(VDW )=1892.890 E(ELEC)=-27168.327 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=86.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21391.583 grad(E)=0.981 E(BOND)=690.277 E(ANGL)=241.611 | | E(DIHE)=2810.305 E(IMPR)=52.118 E(VDW )=1893.518 E(ELEC)=-27169.698 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=86.184 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21391.826 grad(E)=0.481 E(BOND)=690.159 E(ANGL)=241.431 | | E(DIHE)=2810.346 E(IMPR)=51.784 E(VDW )=1893.228 E(ELEC)=-27169.072 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=86.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21392.289 grad(E)=0.321 E(BOND)=690.081 E(ANGL)=241.627 | | E(DIHE)=2810.327 E(IMPR)=51.648 E(VDW )=1893.501 E(ELEC)=-27169.799 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=86.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21392.401 grad(E)=0.431 E(BOND)=690.104 E(ANGL)=241.838 | | E(DIHE)=2810.315 E(IMPR)=51.641 E(VDW )=1893.723 E(ELEC)=-27170.372 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=86.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21392.810 grad(E)=0.556 E(BOND)=689.788 E(ANGL)=241.767 | | E(DIHE)=2810.244 E(IMPR)=51.803 E(VDW )=1894.059 E(ELEC)=-27170.838 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=86.219 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21392.816 grad(E)=0.496 E(BOND)=689.811 E(ANGL)=241.768 | | E(DIHE)=2810.251 E(IMPR)=51.756 E(VDW )=1894.023 E(ELEC)=-27170.790 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=86.218 | | 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= 0.0002 ----------------------- | Etotal =-21393.229 grad(E)=0.426 E(BOND)=689.573 E(ANGL)=241.617 | | E(DIHE)=2810.174 E(IMPR)=51.838 E(VDW )=1894.261 E(ELEC)=-27171.046 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=86.224 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21393.229 grad(E)=0.425 E(BOND)=689.574 E(ANGL)=241.617 | | E(DIHE)=2810.174 E(IMPR)=51.837 E(VDW )=1894.261 E(ELEC)=-27171.046 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=86.224 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21393.643 grad(E)=0.294 E(BOND)=689.505 E(ANGL)=241.620 | | E(DIHE)=2810.196 E(IMPR)=51.711 E(VDW )=1894.384 E(ELEC)=-27171.411 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=86.225 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21393.706 grad(E)=0.393 E(BOND)=689.512 E(ANGL)=241.651 | | E(DIHE)=2810.211 E(IMPR)=51.728 E(VDW )=1894.458 E(ELEC)=-27171.618 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=86.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21394.214 grad(E)=0.331 E(BOND)=689.730 E(ANGL)=241.804 | | E(DIHE)=2810.260 E(IMPR)=51.643 E(VDW )=1894.634 E(ELEC)=-27172.675 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=86.240 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21394.247 grad(E)=0.420 E(BOND)=689.846 E(ANGL)=241.884 | | E(DIHE)=2810.278 E(IMPR)=51.665 E(VDW )=1894.694 E(ELEC)=-27173.018 | | E(HARM)=0.000 E(CDIH)=4.158 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21394.380 grad(E)=0.894 E(BOND)=690.235 E(ANGL)=241.869 | | E(DIHE)=2810.223 E(IMPR)=51.971 E(VDW )=1894.959 E(ELEC)=-27174.088 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=86.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21394.555 grad(E)=0.477 E(BOND)=690.033 E(ANGL)=241.853 | | E(DIHE)=2810.246 E(IMPR)=51.672 E(VDW )=1894.843 E(ELEC)=-27173.630 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=86.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21394.951 grad(E)=0.310 E(BOND)=690.151 E(ANGL)=241.640 | | E(DIHE)=2810.211 E(IMPR)=51.626 E(VDW )=1894.968 E(ELEC)=-27174.005 | | E(HARM)=0.000 E(CDIH)=4.158 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21394.987 grad(E)=0.390 E(BOND)=690.234 E(ANGL)=241.577 | | E(DIHE)=2810.198 E(IMPR)=51.665 E(VDW )=1895.021 E(ELEC)=-27174.153 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=86.311 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21395.358 grad(E)=0.347 E(BOND)=690.221 E(ANGL)=241.235 | | E(DIHE)=2810.261 E(IMPR)=51.661 E(VDW )=1895.101 E(ELEC)=-27174.333 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=86.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21395.391 grad(E)=0.459 E(BOND)=690.242 E(ANGL)=241.117 | | E(DIHE)=2810.287 E(IMPR)=51.725 E(VDW )=1895.134 E(ELEC)=-27174.403 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=86.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21395.713 grad(E)=0.510 E(BOND)=690.357 E(ANGL)=240.797 | | E(DIHE)=2810.359 E(IMPR)=51.796 E(VDW )=1895.256 E(ELEC)=-27174.797 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=86.329 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21395.727 grad(E)=0.416 E(BOND)=690.324 E(ANGL)=240.843 | | E(DIHE)=2810.346 E(IMPR)=51.740 E(VDW )=1895.234 E(ELEC)=-27174.730 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=86.329 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21396.100 grad(E)=0.301 E(BOND)=690.421 E(ANGL)=240.792 | | E(DIHE)=2810.322 E(IMPR)=51.750 E(VDW )=1895.307 E(ELEC)=-27175.191 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=86.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21396.152 grad(E)=0.405 E(BOND)=690.510 E(ANGL)=240.791 | | E(DIHE)=2810.310 E(IMPR)=51.834 E(VDW )=1895.348 E(ELEC)=-27175.438 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=86.327 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21396.511 grad(E)=0.467 E(BOND)=690.527 E(ANGL)=241.021 | | E(DIHE)=2810.275 E(IMPR)=51.804 E(VDW )=1895.409 E(ELEC)=-27176.040 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=86.337 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21396.516 grad(E)=0.421 E(BOND)=690.517 E(ANGL)=240.993 | | E(DIHE)=2810.278 E(IMPR)=51.784 E(VDW )=1895.403 E(ELEC)=-27175.982 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=86.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21396.890 grad(E)=0.347 E(BOND)=690.276 E(ANGL)=241.192 | | E(DIHE)=2810.252 E(IMPR)=51.552 E(VDW )=1895.444 E(ELEC)=-27176.123 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=86.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21396.890 grad(E)=0.357 E(BOND)=690.271 E(ANGL)=241.199 | | E(DIHE)=2810.251 E(IMPR)=51.551 E(VDW )=1895.446 E(ELEC)=-27176.127 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=86.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21397.256 grad(E)=0.286 E(BOND)=689.921 E(ANGL)=241.138 | | E(DIHE)=2810.173 E(IMPR)=51.479 E(VDW )=1895.487 E(ELEC)=-27175.991 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=86.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21397.310 grad(E)=0.398 E(BOND)=689.773 E(ANGL)=241.136 | | E(DIHE)=2810.130 E(IMPR)=51.501 E(VDW )=1895.512 E(ELEC)=-27175.913 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=86.358 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21397.477 grad(E)=0.762 E(BOND)=689.788 E(ANGL)=241.075 | | E(DIHE)=2810.107 E(IMPR)=51.776 E(VDW )=1895.512 E(ELEC)=-27176.277 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=86.369 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21397.572 grad(E)=0.452 E(BOND)=689.759 E(ANGL)=241.083 | | E(DIHE)=2810.115 E(IMPR)=51.558 E(VDW )=1895.510 E(ELEC)=-27176.142 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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 | ------------------------------------------------------------------------------- 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= 2.797 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.697 E(NOE)= 24.320 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.797 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.697 E(NOE)= 24.320 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.797 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.697 E(NOE)= 24.320 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.883 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.363 E(NOE)= 6.591 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.797 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.697 E(NOE)= 24.320 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.811 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.247 E(NOE)= 3.060 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.504 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.234 E(NOE)= 2.727 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.374 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.204 E(NOE)= 2.083 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.883 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.363 E(NOE)= 6.591 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.797 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.697 E(NOE)= 24.320 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($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= 2.928 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.128 E(NOE)= 0.815 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.937 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.107 E(NOE)= 0.572 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.855 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.939 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.139 E(NOE)= 0.960 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.981 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.121 E(NOE)= 0.727 ========== 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)= 2.811 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.924 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.154 E(NOE)= 1.179 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.417 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.177 E(NOE)= 1.568 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.611 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.161 E(NOE)= 1.296 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.247 E(NOE)= 3.060 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.273 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.163 E(NOE)= 1.322 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.558 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.520 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.130 E(NOE)= 0.851 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.640 ========== 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)= 0.581 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.504 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.234 E(NOE)= 2.727 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.672 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.122 E(NOE)= 0.744 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.910 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.150 E(NOE)= 1.129 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.374 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.204 E(NOE)= 2.083 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.813 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.907 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.137 E(NOE)= 0.945 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.101 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.893 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.183 E(NOE)= 1.676 ========== 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)= 0.898 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.776 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.467 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.167 E(NOE)= 1.387 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.576 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.126 E(NOE)= 0.789 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.607 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.127 E(NOE)= 0.804 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.372 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.162 E(NOE)= 1.319 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.178 E(NOE)= 1.593 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.768 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.254 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.174 E(NOE)= 1.510 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.883 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.363 E(NOE)= 6.591 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.300 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.160 E(NOE)= 1.282 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.763 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.193 E(NOE)= 1.872 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.797 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.697 E(NOE)= 24.320 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.235 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.135 E(NOE)= 0.909 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 37 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.343021E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.609 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.608943 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 N | 39 CA ) 1.406 1.458 -0.052 0.675 250.000 ( 39 C | 40 N ) 1.272 1.329 -0.057 0.821 250.000 ( 71 N | 71 CA ) 1.407 1.458 -0.051 0.645 250.000 ( 72 C | 73 N ) 1.274 1.329 -0.055 0.761 250.000 ( 95 N | 95 CA ) 1.406 1.458 -0.052 0.666 250.000 ( 95 C | 96 N ) 1.279 1.329 -0.050 0.635 250.000 ( 97 N | 97 CA ) 1.397 1.458 -0.061 0.937 250.000 ( 97 CA | 97 C ) 1.461 1.525 -0.064 1.036 250.000 ( 98 N | 98 CA ) 1.393 1.458 -0.065 1.051 250.000 ( 97 C | 98 N ) 1.265 1.329 -0.064 1.027 250.000 ( 99 N | 99 CA ) 1.407 1.458 -0.051 0.656 250.000 ( 98 C | 99 N ) 1.267 1.329 -0.062 0.950 250.000 ( 104 N | 104 CA ) 1.373 1.458 -0.085 1.822 250.000 ( 105 CA | 105 C ) 1.466 1.525 -0.059 0.877 250.000 ( 105 C | 106 N ) 1.277 1.329 -0.052 0.669 250.000 ( 111 CG | 111 CD ) 1.455 1.520 -0.065 1.042 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 16 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188856E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 16.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 HN | 30 N | 30 CA ) 114.099 119.237 -5.137 0.402 50.000 ( 31 HN | 31 N | 31 CA ) 113.684 119.237 -5.552 0.470 50.000 ( 31 CA | 31 CB | 31 HB2 ) 104.115 109.283 -5.168 0.407 50.000 ( 30 C | 31 N | 31 HN ) 124.654 119.249 5.405 0.445 50.000 ( 37 CB | 37 OG | 37 HG ) 104.007 109.497 -5.490 0.459 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.888 108.693 5.195 0.411 50.000 ( 46 CA | 46 CB | 46 HB ) 100.834 108.278 -7.443 0.844 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.718 120.002 -5.284 0.425 50.000 ( 100 N | 100 CA | 100 HA ) 101.318 108.051 -6.732 0.690 50.000 ( 104 HN | 104 N | 104 CA ) 109.502 119.237 -9.734 1.443 50.000 ( 104 CB | 104 CG | 104 HG ) 94.570 109.249 -14.679 3.282 50.000 ( 104 HG | 104 CG | 104 CD1 ) 114.928 108.128 6.801 0.704 50.000 ( 103 C | 104 N | 104 HN ) 128.834 119.249 9.585 1.399 50.000 ( 106 CB | 106 CG | 106 HG1 ) 102.740 108.724 -5.984 0.545 50.000 ( 111 C | 112 N | 112 HN ) 124.255 119.249 5.006 0.382 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.188 109.283 -7.095 0.767 50.000 ( 123 CB | 123 CG | 123 HG ) 101.198 109.249 -8.051 0.987 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.090 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08983 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) -174.746 180.000 -5.254 0.841 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 173.804 180.000 6.196 1.170 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -172.953 180.000 -7.047 1.513 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.978 180.000 -7.022 1.502 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.861 180.000 -5.139 0.804 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.303 180.000 5.697 0.989 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.020 180.000 -5.980 1.089 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.733 180.000 -6.267 1.196 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.084 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.08411 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11700 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21555.156 grad(E)=2.558 E(BOND)=689.759 E(ANGL)=133.209 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1895.510 E(ELEC)=-27176.142 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4442 ----------------------- | Etotal =983.749 grad(E)=100.799 E(BOND)=10512.708 E(ANGL)=13046.555 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=2508.667 E(ELEC)=-27986.686 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-21555.268 grad(E)=2.563 E(BOND)=690.837 E(ANGL)=133.854 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1895.472 E(ELEC)=-27177.938 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21555.453 grad(E)=2.560 E(BOND)=690.781 E(ANGL)=133.561 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1895.355 E(ELEC)=-27177.656 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-21555.601 grad(E)=2.567 E(BOND)=690.794 E(ANGL)=133.052 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1895.138 E(ELEC)=-27177.091 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21556.138 grad(E)=2.561 E(BOND)=690.879 E(ANGL)=132.977 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1894.834 E(ELEC)=-27177.334 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-21556.454 grad(E)=2.563 E(BOND)=691.328 E(ANGL)=132.926 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1894.477 E(ELEC)=-27177.692 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-21556.038 grad(E)=2.648 E(BOND)=692.446 E(ANGL)=135.971 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1894.116 E(ELEC)=-27181.078 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-21556.645 grad(E)=2.565 E(BOND)=691.623 E(ANGL)=133.804 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1894.331 E(ELEC)=-27178.910 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21556.870 grad(E)=2.558 E(BOND)=689.932 E(ANGL)=133.386 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1894.085 E(ELEC)=-27176.779 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21556.877 grad(E)=2.558 E(BOND)=689.599 E(ANGL)=133.310 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1894.034 E(ELEC)=-27176.326 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21557.008 grad(E)=2.558 E(BOND)=689.502 E(ANGL)=133.282 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1893.881 E(ELEC)=-27176.179 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 13 ------ stepsize= 0.0052 ----------------------- | Etotal =-21557.597 grad(E)=2.577 E(BOND)=688.959 E(ANGL)=133.149 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1892.600 E(ELEC)=-27174.812 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-21557.838 grad(E)=2.594 E(BOND)=690.464 E(ANGL)=134.305 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1891.410 E(ELEC)=-27176.524 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 15 ------ stepsize= -0.0003 ----------------------- | Etotal =-21558.014 grad(E)=2.566 E(BOND)=689.801 E(ANGL)=133.687 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1891.853 E(ELEC)=-27175.860 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21558.241 grad(E)=2.558 E(BOND)=689.713 E(ANGL)=133.301 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1891.501 E(ELEC)=-27175.262 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21558.247 grad(E)=2.558 E(BOND)=689.723 E(ANGL)=133.230 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1891.431 E(ELEC)=-27175.139 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21558.334 grad(E)=2.558 E(BOND)=690.039 E(ANGL)=133.278 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1891.307 E(ELEC)=-27175.465 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 19 ------ stepsize= 0.0046 ----------------------- | Etotal =-21558.743 grad(E)=2.578 E(BOND)=693.041 E(ANGL)=133.868 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1890.227 E(ELEC)=-27178.385 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-21559.271 grad(E)=2.562 E(BOND)=693.947 E(ANGL)=133.080 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1888.958 E(ELEC)=-27177.763 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21559.287 grad(E)=2.564 E(BOND)=694.165 E(ANGL)=132.964 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1888.708 E(ELEC)=-27177.631 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21559.526 grad(E)=2.559 E(BOND)=692.206 E(ANGL)=132.690 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1887.983 E(ELEC)=-27174.912 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21559.558 grad(E)=2.562 E(BOND)=691.237 E(ANGL)=132.571 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1887.613 E(ELEC)=-27173.485 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-21559.623 grad(E)=2.571 E(BOND)=690.125 E(ANGL)=134.490 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1886.969 E(ELEC)=-27173.713 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= -0.0003 ----------------------- | Etotal =-21559.669 grad(E)=2.561 E(BOND)=690.539 E(ANGL)=133.689 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1887.220 E(ELEC)=-27173.624 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21559.811 grad(E)=2.558 E(BOND)=688.393 E(ANGL)=133.600 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1886.888 E(ELEC)=-27171.199 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-21559.870 grad(E)=2.561 E(BOND)=685.921 E(ANGL)=133.518 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1886.500 E(ELEC)=-27168.315 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 28 ------ stepsize= 0.0010 ----------------------- | Etotal =-21560.196 grad(E)=2.560 E(BOND)=686.139 E(ANGL)=133.195 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1885.550 E(ELEC)=-27167.586 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 29 ------ stepsize= 0.0017 ----------------------- | Etotal =-21560.408 grad(E)=2.575 E(BOND)=686.681 E(ANGL)=132.752 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1883.988 E(ELEC)=-27166.335 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-21560.691 grad(E)=2.576 E(BOND)=691.636 E(ANGL)=134.574 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1882.130 E(ELEC)=-27171.538 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-21560.773 grad(E)=2.563 E(BOND)=689.989 E(ANGL)=133.895 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1882.710 E(ELEC)=-27169.873 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-21560.923 grad(E)=2.558 E(BOND)=689.452 E(ANGL)=133.174 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1882.474 E(ELEC)=-27168.529 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21560.923 grad(E)=2.558 E(BOND)=689.417 E(ANGL)=133.123 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1882.457 E(ELEC)=-27168.427 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21560.999 grad(E)=2.558 E(BOND)=689.793 E(ANGL)=133.093 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1882.253 E(ELEC)=-27168.645 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 35 ------ stepsize= 0.0037 ----------------------- | Etotal =-21561.295 grad(E)=2.570 E(BOND)=693.110 E(ANGL)=132.915 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1880.592 E(ELEC)=-27170.418 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21561.696 grad(E)=2.571 E(BOND)=694.180 E(ANGL)=133.230 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1878.979 E(ELEC)=-27170.592 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-21561.698 grad(E)=2.573 E(BOND)=694.278 E(ANGL)=133.274 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1878.848 E(ELEC)=-27170.605 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-21562.104 grad(E)=2.559 E(BOND)=691.448 E(ANGL)=133.008 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1877.562 E(ELEC)=-27166.627 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-21562.104 grad(E)=2.559 E(BOND)=691.433 E(ANGL)=133.007 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1877.555 E(ELEC)=-27166.605 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21562.212 grad(E)=2.558 E(BOND)=689.970 E(ANGL)=133.060 | | E(DIHE)=2810.115 E(IMPR)=1.847 E(VDW )=1877.379 E(ELEC)=-27165.128 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (refx=x) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 776376 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 =-23810.304 grad(E)=2.344 E(BOND)=689.970 E(ANGL)=133.060 | | E(DIHE)=562.023 E(IMPR)=1.847 E(VDW )=1877.379 E(ELEC)=-27165.128 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=86.365 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23819.502 grad(E)=2.006 E(BOND)=685.923 E(ANGL)=133.518 | | E(DIHE)=562.218 E(IMPR)=1.936 E(VDW )=1876.075 E(ELEC)=-27168.725 | | E(HARM)=0.010 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=86.131 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23841.915 grad(E)=2.385 E(BOND)=680.549 E(ANGL)=142.368 | | E(DIHE)=563.379 E(IMPR)=2.602 E(VDW )=1869.682 E(ELEC)=-27187.518 | | E(HARM)=0.381 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=84.936 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23872.593 grad(E)=1.937 E(BOND)=673.023 E(ANGL)=159.928 | | E(DIHE)=563.532 E(IMPR)=4.598 E(VDW )=1862.414 E(ELEC)=-27219.189 | | E(HARM)=1.678 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=78.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23872.600 grad(E)=1.903 E(BOND)=672.797 E(ANGL)=159.553 | | E(DIHE)=563.528 E(IMPR)=4.558 E(VDW )=1862.516 E(ELEC)=-27218.689 | | E(HARM)=1.649 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=78.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23898.916 grad(E)=1.536 E(BOND)=668.604 E(ANGL)=165.069 | | E(DIHE)=564.365 E(IMPR)=6.967 E(VDW )=1853.648 E(ELEC)=-27237.689 | | E(HARM)=3.116 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=74.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-23903.698 grad(E)=2.166 E(BOND)=672.729 E(ANGL)=171.832 | | E(DIHE)=565.008 E(IMPR)=8.971 E(VDW )=1848.499 E(ELEC)=-27250.133 | | E(HARM)=4.498 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=71.979 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-23912.945 grad(E)=2.786 E(BOND)=683.054 E(ANGL)=183.814 | | E(DIHE)=566.009 E(IMPR)=15.192 E(VDW )=1834.073 E(ELEC)=-27277.619 | | E(HARM)=9.081 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=67.662 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23922.205 grad(E)=1.475 E(BOND)=669.721 E(ANGL)=177.079 | | E(DIHE)=565.557 E(IMPR)=12.394 E(VDW )=1839.585 E(ELEC)=-27266.383 | | E(HARM)=6.917 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=69.332 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23934.740 grad(E)=1.103 E(BOND)=668.693 E(ANGL)=174.939 | | E(DIHE)=565.704 E(IMPR)=13.624 E(VDW )=1836.168 E(ELEC)=-27272.370 | | E(HARM)=7.820 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=68.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-23937.976 grad(E)=1.550 E(BOND)=671.972 E(ANGL)=174.851 | | E(DIHE)=565.847 E(IMPR)=14.728 E(VDW )=1833.543 E(ELEC)=-27277.286 | | E(HARM)=8.712 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=67.532 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23946.765 grad(E)=1.911 E(BOND)=675.526 E(ANGL)=175.499 | | E(DIHE)=566.535 E(IMPR)=17.598 E(VDW )=1830.098 E(ELEC)=-27291.315 | | E(HARM)=11.167 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=65.761 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-23948.875 grad(E)=1.240 E(BOND)=670.985 E(ANGL)=174.331 | | E(DIHE)=566.313 E(IMPR)=16.669 E(VDW )=1831.051 E(ELEC)=-27287.009 | | E(HARM)=10.325 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=66.269 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23958.511 grad(E)=0.963 E(BOND)=669.211 E(ANGL)=175.200 | | E(DIHE)=566.385 E(IMPR)=18.034 E(VDW )=1830.535 E(ELEC)=-27297.424 | | E(HARM)=11.693 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=65.874 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-23960.302 grad(E)=1.355 E(BOND)=671.000 E(ANGL)=176.765 | | E(DIHE)=566.450 E(IMPR)=18.990 E(VDW )=1830.341 E(ELEC)=-27304.271 | | E(HARM)=12.718 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=65.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23968.594 grad(E)=1.446 E(BOND)=669.254 E(ANGL)=178.316 | | E(DIHE)=566.912 E(IMPR)=21.596 E(VDW )=1831.235 E(ELEC)=-27320.486 | | E(HARM)=15.884 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=65.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-23969.276 grad(E)=1.099 E(BOND)=667.902 E(ANGL)=177.517 | | E(DIHE)=566.805 E(IMPR)=21.004 E(VDW )=1830.971 E(ELEC)=-27316.978 | | E(HARM)=15.136 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=65.846 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23977.446 grad(E)=0.871 E(BOND)=666.341 E(ANGL)=177.135 | | E(DIHE)=567.065 E(IMPR)=22.302 E(VDW )=1831.120 E(ELEC)=-27326.180 | | E(HARM)=16.993 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=65.686 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-23978.878 grad(E)=1.222 E(BOND)=667.607 E(ANGL)=177.754 | | E(DIHE)=567.238 E(IMPR)=23.162 E(VDW )=1831.332 E(ELEC)=-27331.958 | | E(HARM)=18.279 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=65.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23985.551 grad(E)=1.434 E(BOND)=669.180 E(ANGL)=181.856 | | E(DIHE)=567.645 E(IMPR)=25.643 E(VDW )=1829.779 E(ELEC)=-27349.280 | | E(HARM)=22.225 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=65.131 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-23986.232 grad(E)=1.061 E(BOND)=667.242 E(ANGL)=180.484 | | E(DIHE)=567.543 E(IMPR)=25.040 E(VDW )=1830.085 E(ELEC)=-27345.231 | | E(HARM)=21.241 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=65.229 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23993.454 grad(E)=0.813 E(BOND)=665.168 E(ANGL)=182.548 | | E(DIHE)=567.843 E(IMPR)=26.320 E(VDW )=1827.953 E(ELEC)=-27354.148 | | E(HARM)=23.635 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=64.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-23994.329 grad(E)=1.087 E(BOND)=665.790 E(ANGL)=184.176 | | E(DIHE)=567.996 E(IMPR)=26.980 E(VDW )=1826.995 E(ELEC)=-27358.524 | | E(HARM)=24.904 E(CDIH)=2.447 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24000.804 grad(E)=1.218 E(BOND)=665.402 E(ANGL)=186.246 | | E(DIHE)=568.539 E(IMPR)=28.223 E(VDW )=1823.136 E(ELEC)=-27368.231 | | E(HARM)=28.550 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=65.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24001.072 grad(E)=1.010 E(BOND)=664.566 E(ANGL)=185.630 | | E(DIHE)=568.445 E(IMPR)=28.003 E(VDW )=1823.736 E(ELEC)=-27366.615 | | E(HARM)=27.901 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=65.086 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24006.371 grad(E)=1.029 E(BOND)=664.311 E(ANGL)=187.028 | | E(DIHE)=568.960 E(IMPR)=28.654 E(VDW )=1821.014 E(ELEC)=-27373.783 | | E(HARM)=30.557 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=65.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24006.431 grad(E)=0.931 E(BOND)=663.957 E(ANGL)=186.790 | | E(DIHE)=568.909 E(IMPR)=28.587 E(VDW )=1821.260 E(ELEC)=-27373.097 | | E(HARM)=30.288 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=65.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24011.645 grad(E)=0.754 E(BOND)=661.858 E(ANGL)=189.236 | | E(DIHE)=569.441 E(IMPR)=29.125 E(VDW )=1820.178 E(ELEC)=-27380.356 | | E(HARM)=32.418 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=64.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24011.737 grad(E)=0.853 E(BOND)=661.987 E(ANGL)=189.761 | | E(DIHE)=569.523 E(IMPR)=29.213 E(VDW )=1820.032 E(ELEC)=-27381.457 | | E(HARM)=32.760 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=64.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24015.613 grad(E)=0.937 E(BOND)=662.019 E(ANGL)=191.707 | | E(DIHE)=569.871 E(IMPR)=29.572 E(VDW )=1819.420 E(ELEC)=-27389.046 | | E(HARM)=34.657 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=64.399 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24015.653 grad(E)=0.850 E(BOND)=661.738 E(ANGL)=191.449 | | E(DIHE)=569.839 E(IMPR)=29.536 E(VDW )=1819.469 E(ELEC)=-27388.345 | | E(HARM)=34.473 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=64.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24019.869 grad(E)=0.690 E(BOND)=662.607 E(ANGL)=191.391 | | E(DIHE)=570.194 E(IMPR)=29.597 E(VDW )=1818.755 E(ELEC)=-27394.379 | | E(HARM)=35.977 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=63.968 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24019.912 grad(E)=0.754 E(BOND)=662.963 E(ANGL)=191.491 | | E(DIHE)=570.235 E(IMPR)=29.609 E(VDW )=1818.685 E(ELEC)=-27395.056 | | E(HARM)=36.159 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=63.920 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24023.318 grad(E)=0.791 E(BOND)=663.129 E(ANGL)=191.381 | | E(DIHE)=570.615 E(IMPR)=29.684 E(VDW )=1818.161 E(ELEC)=-27399.290 | | E(HARM)=37.408 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=63.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24023.318 grad(E)=0.784 E(BOND)=663.107 E(ANGL)=191.376 | | E(DIHE)=570.612 E(IMPR)=29.683 E(VDW )=1818.165 E(ELEC)=-27399.253 | | E(HARM)=37.396 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=63.711 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24026.642 grad(E)=0.699 E(BOND)=662.546 E(ANGL)=192.415 | | E(DIHE)=570.846 E(IMPR)=29.961 E(VDW )=1817.208 E(ELEC)=-27403.574 | | E(HARM)=38.681 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=63.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24026.644 grad(E)=0.682 E(BOND)=662.505 E(ANGL)=192.371 | | E(DIHE)=570.839 E(IMPR)=29.953 E(VDW )=1817.230 E(ELEC)=-27403.467 | | E(HARM)=38.647 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=63.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24029.662 grad(E)=0.597 E(BOND)=661.394 E(ANGL)=192.259 | | E(DIHE)=571.200 E(IMPR)=30.201 E(VDW )=1816.208 E(ELEC)=-27405.521 | | E(HARM)=39.549 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=63.254 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-24029.813 grad(E)=0.735 E(BOND)=661.518 E(ANGL)=192.378 | | E(DIHE)=571.302 E(IMPR)=30.278 E(VDW )=1815.940 E(ELEC)=-27406.096 | | E(HARM)=39.820 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=63.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24032.561 grad(E)=0.727 E(BOND)=660.649 E(ANGL)=192.654 | | E(DIHE)=571.592 E(IMPR)=30.593 E(VDW )=1814.421 E(ELEC)=-27408.462 | | E(HARM)=40.943 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=63.197 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24073.505 grad(E)=0.793 E(BOND)=660.649 E(ANGL)=192.654 | | E(DIHE)=571.592 E(IMPR)=30.593 E(VDW )=1814.421 E(ELEC)=-27408.462 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=63.197 | | 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= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-24072.022 grad(E)=1.764 E(BOND)=664.175 E(ANGL)=196.141 | | E(DIHE)=572.067 E(IMPR)=31.654 E(VDW )=1813.359 E(ELEC)=-27414.803 | | E(HARM)=0.069 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=63.093 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24075.670 grad(E)=0.638 E(BOND)=659.987 E(ANGL)=193.802 | | E(DIHE)=571.792 E(IMPR)=31.045 E(VDW )=1813.947 E(ELEC)=-27411.201 | | E(HARM)=0.013 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=63.148 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24077.729 grad(E)=0.444 E(BOND)=659.648 E(ANGL)=195.254 | | E(DIHE)=571.901 E(IMPR)=31.729 E(VDW )=1813.687 E(ELEC)=-27414.715 | | E(HARM)=0.045 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=62.975 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24078.319 grad(E)=0.613 E(BOND)=660.004 E(ANGL)=196.876 | | E(DIHE)=572.000 E(IMPR)=32.352 E(VDW )=1813.479 E(ELEC)=-27417.855 | | E(HARM)=0.097 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=62.825 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24081.243 grad(E)=0.628 E(BOND)=659.524 E(ANGL)=200.354 | | E(DIHE)=572.366 E(IMPR)=34.023 E(VDW )=1812.326 E(ELEC)=-27424.403 | | E(HARM)=0.277 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=62.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-24081.353 grad(E)=0.757 E(BOND)=659.702 E(ANGL)=201.317 | | E(DIHE)=572.454 E(IMPR)=34.429 E(VDW )=1812.075 E(ELEC)=-27425.949 | | E(HARM)=0.339 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=62.263 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24084.444 grad(E)=0.641 E(BOND)=659.096 E(ANGL)=206.727 | | E(DIHE)=573.007 E(IMPR)=36.843 E(VDW )=1809.508 E(ELEC)=-27434.609 | | E(HARM)=0.789 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=61.897 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-24084.446 grad(E)=0.653 E(BOND)=659.120 E(ANGL)=206.848 | | E(DIHE)=573.018 E(IMPR)=36.892 E(VDW )=1809.460 E(ELEC)=-27434.780 | | E(HARM)=0.801 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=61.890 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24087.357 grad(E)=0.521 E(BOND)=658.596 E(ANGL)=210.001 | | E(DIHE)=573.377 E(IMPR)=38.690 E(VDW )=1807.403 E(ELEC)=-27440.437 | | E(HARM)=1.286 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=61.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-24087.573 grad(E)=0.667 E(BOND)=658.909 E(ANGL)=211.313 | | E(DIHE)=573.509 E(IMPR)=39.354 E(VDW )=1806.696 E(ELEC)=-27442.480 | | E(HARM)=1.500 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=61.629 | | 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= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24089.254 grad(E)=0.906 E(BOND)=659.199 E(ANGL)=215.060 | | E(DIHE)=574.204 E(IMPR)=41.691 E(VDW )=1804.327 E(ELEC)=-27449.339 | | E(HARM)=2.482 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=61.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-24089.708 grad(E)=0.591 E(BOND)=658.518 E(ANGL)=213.696 | | E(DIHE)=573.981 E(IMPR)=40.940 E(VDW )=1805.046 E(ELEC)=-27447.167 | | E(HARM)=2.136 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=61.302 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24091.935 grad(E)=0.470 E(BOND)=658.779 E(ANGL)=215.009 | | E(DIHE)=574.210 E(IMPR)=41.928 E(VDW )=1804.169 E(ELEC)=-27451.583 | | E(HARM)=2.707 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=61.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24092.202 grad(E)=0.631 E(BOND)=659.332 E(ANGL)=215.835 | | E(DIHE)=574.323 E(IMPR)=42.415 E(VDW )=1803.773 E(ELEC)=-27453.717 | | E(HARM)=3.019 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=60.978 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24094.468 grad(E)=0.701 E(BOND)=659.919 E(ANGL)=217.422 | | E(DIHE)=574.691 E(IMPR)=43.565 E(VDW )=1803.508 E(ELEC)=-27460.214 | | E(HARM)=4.076 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=60.686 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24094.485 grad(E)=0.645 E(BOND)=659.742 E(ANGL)=217.259 | | E(DIHE)=574.661 E(IMPR)=43.471 E(VDW )=1803.523 E(ELEC)=-27459.694 | | E(HARM)=3.983 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=60.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24097.265 grad(E)=0.566 E(BOND)=659.604 E(ANGL)=217.764 | | E(DIHE)=575.062 E(IMPR)=44.262 E(VDW )=1803.680 E(ELEC)=-27465.245 | | E(HARM)=5.107 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=60.579 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24097.396 grad(E)=0.695 E(BOND)=659.914 E(ANGL)=218.036 | | E(DIHE)=575.172 E(IMPR)=44.481 E(VDW )=1803.745 E(ELEC)=-27466.744 | | E(HARM)=5.446 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=60.548 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24099.989 grad(E)=0.732 E(BOND)=660.402 E(ANGL)=219.072 | | E(DIHE)=575.523 E(IMPR)=45.104 E(VDW )=1804.085 E(ELEC)=-27473.650 | | E(HARM)=7.149 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=60.443 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24100.021 grad(E)=0.656 E(BOND)=660.164 E(ANGL)=218.917 | | E(DIHE)=575.488 E(IMPR)=45.040 E(VDW )=1804.043 E(ELEC)=-27472.963 | | E(HARM)=6.965 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=60.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24103.082 grad(E)=0.570 E(BOND)=659.532 E(ANGL)=218.969 | | E(DIHE)=575.927 E(IMPR)=45.289 E(VDW )=1804.059 E(ELEC)=-27477.507 | | E(HARM)=8.479 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=60.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24103.411 grad(E)=0.771 E(BOND)=659.918 E(ANGL)=219.201 | | E(DIHE)=576.130 E(IMPR)=45.416 E(VDW )=1804.103 E(ELEC)=-27479.575 | | E(HARM)=9.238 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=60.416 | | 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 776390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24106.770 grad(E)=0.662 E(BOND)=659.623 E(ANGL)=219.962 | | E(DIHE)=576.705 E(IMPR)=45.753 E(VDW )=1803.224 E(ELEC)=-27486.501 | | E(HARM)=11.905 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=60.631 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24106.770 grad(E)=0.661 E(BOND)=659.620 E(ANGL)=219.960 | | E(DIHE)=576.704 E(IMPR)=45.753 E(VDW )=1803.225 E(ELEC)=-27486.491 | | E(HARM)=11.901 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=60.631 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24109.136 grad(E)=0.652 E(BOND)=659.836 E(ANGL)=221.035 | | E(DIHE)=577.174 E(IMPR)=46.091 E(VDW )=1801.781 E(ELEC)=-27491.300 | | E(HARM)=13.977 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=60.643 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24109.142 grad(E)=0.623 E(BOND)=659.756 E(ANGL)=220.966 | | E(DIHE)=577.153 E(IMPR)=46.074 E(VDW )=1801.843 E(ELEC)=-27491.084 | | E(HARM)=13.879 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=60.642 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24111.128 grad(E)=0.550 E(BOND)=658.864 E(ANGL)=221.583 | | E(DIHE)=577.608 E(IMPR)=46.553 E(VDW )=1800.398 E(ELEC)=-27494.475 | | E(HARM)=15.680 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=60.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24111.137 grad(E)=0.515 E(BOND)=658.842 E(ANGL)=221.520 | | E(DIHE)=577.580 E(IMPR)=46.522 E(VDW )=1800.482 E(ELEC)=-27494.267 | | E(HARM)=15.565 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=60.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24112.501 grad(E)=0.473 E(BOND)=658.304 E(ANGL)=222.971 | | E(DIHE)=577.858 E(IMPR)=46.829 E(VDW )=1799.190 E(ELEC)=-27496.732 | | E(HARM)=16.682 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=60.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24112.501 grad(E)=0.477 E(BOND)=658.307 E(ANGL)=222.988 | | E(DIHE)=577.860 E(IMPR)=46.832 E(VDW )=1799.178 E(ELEC)=-27496.756 | | E(HARM)=16.693 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=60.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24113.857 grad(E)=0.374 E(BOND)=657.759 E(ANGL)=224.641 | | E(DIHE)=578.132 E(IMPR)=47.178 E(VDW )=1797.842 E(ELEC)=-27499.289 | | E(HARM)=17.565 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=60.615 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24113.891 grad(E)=0.434 E(BOND)=657.789 E(ANGL)=225.000 | | E(DIHE)=578.184 E(IMPR)=47.246 E(VDW )=1797.600 E(ELEC)=-27499.761 | | E(HARM)=17.734 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=60.588 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24114.950 grad(E)=0.488 E(BOND)=657.280 E(ANGL)=226.345 | | E(DIHE)=578.436 E(IMPR)=47.583 E(VDW )=1796.561 E(ELEC)=-27501.913 | | E(HARM)=18.467 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=60.541 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24114.957 grad(E)=0.452 E(BOND)=657.263 E(ANGL)=226.232 | | E(DIHE)=578.417 E(IMPR)=47.557 E(VDW )=1796.635 E(ELEC)=-27501.756 | | E(HARM)=18.411 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=60.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24116.177 grad(E)=0.378 E(BOND)=657.104 E(ANGL)=226.746 | | E(DIHE)=578.618 E(IMPR)=47.848 E(VDW )=1795.850 E(ELEC)=-27503.475 | | E(HARM)=18.980 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=60.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24116.204 grad(E)=0.435 E(BOND)=657.181 E(ANGL)=226.877 | | E(DIHE)=578.653 E(IMPR)=47.901 E(VDW )=1795.721 E(ELEC)=-27503.773 | | E(HARM)=19.084 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=60.502 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24117.221 grad(E)=0.478 E(BOND)=657.818 E(ANGL)=226.181 | | E(DIHE)=578.905 E(IMPR)=48.284 E(VDW )=1794.930 E(ELEC)=-27505.384 | | E(HARM)=19.614 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=60.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24117.236 grad(E)=0.424 E(BOND)=657.671 E(ANGL)=226.231 | | E(DIHE)=578.878 E(IMPR)=48.241 E(VDW )=1795.012 E(ELEC)=-27505.211 | | E(HARM)=19.553 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=60.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24118.205 grad(E)=0.368 E(BOND)=658.528 E(ANGL)=224.770 | | E(DIHE)=579.071 E(IMPR)=48.453 E(VDW )=1794.575 E(ELEC)=-27505.737 | | E(HARM)=19.889 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=60.607 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16622 1.87446 36.48608 velocity [A/ps] : -0.01744 -0.00260 -0.02505 ang. mom. [amu A/ps] :-105840.48962 -81154.77212 9383.47193 kin. ener. [Kcal/mol] : 0.32848 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16622 1.87446 36.48608 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22387.639 E(kin)=1750.455 temperature=100.213 | | Etotal =-24138.094 grad(E)=0.403 E(BOND)=658.528 E(ANGL)=224.770 | | E(DIHE)=579.071 E(IMPR)=48.453 E(VDW )=1794.575 E(ELEC)=-27505.737 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=60.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20333.478 E(kin)=1438.688 temperature=82.364 | | Etotal =-21772.166 grad(E)=16.500 E(BOND)=1308.926 E(ANGL)=651.975 | | E(DIHE)=599.464 E(IMPR)=73.721 E(VDW )=1805.265 E(ELEC)=-26731.011 | | E(HARM)=442.116 E(CDIH)=7.734 E(NCS )=0.000 E(NOE )=69.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21190.599 E(kin)=1410.596 temperature=80.756 | | Etotal =-22601.195 grad(E)=12.946 E(BOND)=1005.199 E(ANGL)=528.370 | | E(DIHE)=588.958 E(IMPR)=62.437 E(VDW )=1839.229 E(ELEC)=-27058.340 | | E(HARM)=364.617 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=63.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=658.905 E(kin)=177.731 temperature=10.175 | | Etotal =574.794 grad(E)=2.515 E(BOND)=110.261 E(ANGL)=107.402 | | E(DIHE)=6.167 E(IMPR)=7.870 E(VDW )=51.104 E(ELEC)=305.847 | | E(HARM)=151.086 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=2.283 | | 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 776331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20655.781 E(kin)=1759.146 temperature=100.710 | | Etotal =-22414.927 grad(E)=15.401 E(BOND)=975.661 E(ANGL)=638.172 | | E(DIHE)=614.715 E(IMPR)=65.376 E(VDW )=1902.337 E(ELEC)=-27064.999 | | E(HARM)=379.832 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=69.181 | | 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)=-20438.747 E(kin)=1812.456 temperature=103.762 | | Etotal =-22251.203 grad(E)=14.695 E(BOND)=1067.057 E(ANGL)=613.476 | | E(DIHE)=609.240 E(IMPR)=74.347 E(VDW )=1849.244 E(ELEC)=-26950.405 | | E(HARM)=417.583 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=63.361 | | 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)=145.884 E(kin)=146.900 temperature=8.410 | | Etotal =210.003 grad(E)=1.811 E(BOND)=98.263 E(ANGL)=76.357 | | E(DIHE)=4.570 E(IMPR)=3.360 E(VDW )=28.635 E(ELEC)=141.264 | | E(HARM)=27.781 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20814.673 E(kin)=1611.526 temperature=92.259 | | Etotal =-22426.199 grad(E)=13.820 E(BOND)=1036.128 E(ANGL)=570.923 | | E(DIHE)=599.099 E(IMPR)=68.392 E(VDW )=1844.236 E(ELEC)=-27004.373 | | E(HARM)=391.100 E(CDIH)=4.751 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 100 steps ----------------------- | E(kin)+E(total)=607.486 E(kin)=258.760 temperature=14.814 | | Etotal =466.764 grad(E)=2.359 E(BOND)=108.918 E(ANGL)=102.438 | | E(DIHE)=11.502 E(IMPR)=8.489 E(VDW )=41.724 E(ELEC)=244.257 | | E(HARM)=111.806 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=3.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20512.176 E(kin)=1793.212 temperature=102.660 | | Etotal =-22305.388 grad(E)=14.216 E(BOND)=1008.588 E(ANGL)=586.868 | | E(DIHE)=609.353 E(IMPR)=68.922 E(VDW )=1867.529 E(ELEC)=-26919.491 | | E(HARM)=406.199 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=61.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20563.839 E(kin)=1723.958 temperature=98.696 | | Etotal =-22287.796 grad(E)=14.412 E(BOND)=1060.469 E(ANGL)=592.300 | | E(DIHE)=612.092 E(IMPR)=65.560 E(VDW )=1867.275 E(ELEC)=-26971.602 | | E(HARM)=414.104 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=66.607 | | 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)=62.337 E(kin)=105.417 temperature=6.035 | | Etotal =111.529 grad(E)=1.346 E(BOND)=87.387 E(ANGL)=52.282 | | E(DIHE)=1.615 E(IMPR)=1.477 E(VDW )=19.828 E(ELEC)=55.404 | | E(HARM)=22.691 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=2.677 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20731.062 E(kin)=1649.003 temperature=94.405 | | Etotal =-22380.065 grad(E)=14.017 E(BOND)=1044.242 E(ANGL)=578.049 | | E(DIHE)=603.430 E(IMPR)=67.448 E(VDW )=1851.916 E(ELEC)=-26993.449 | | E(HARM)=398.768 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=64.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=511.178 E(kin)=226.166 temperature=12.948 | | Etotal =391.980 grad(E)=2.096 E(BOND)=102.888 E(ANGL)=89.490 | | E(DIHE)=11.251 E(IMPR)=7.110 E(VDW )=37.544 E(ELEC)=202.574 | | E(HARM)=92.860 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=3.470 | | 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 776518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20642.831 E(kin)=1753.989 temperature=100.415 | | Etotal =-22396.820 grad(E)=14.098 E(BOND)=1034.819 E(ANGL)=571.284 | | E(DIHE)=597.294 E(IMPR)=70.707 E(VDW )=1850.719 E(ELEC)=-26998.967 | | E(HARM)=403.358 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=68.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20577.442 E(kin)=1769.182 temperature=101.285 | | Etotal =-22346.624 grad(E)=14.389 E(BOND)=1044.200 E(ANGL)=598.208 | | E(DIHE)=603.719 E(IMPR)=71.525 E(VDW )=1860.310 E(ELEC)=-27001.882 | | E(HARM)=406.231 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=66.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.888 E(kin)=71.403 temperature=4.088 | | Etotal =72.247 grad(E)=0.717 E(BOND)=69.229 E(ANGL)=27.013 | | E(DIHE)=3.039 E(IMPR)=1.471 E(VDW )=7.606 E(ELEC)=46.553 | | E(HARM)=2.935 E(CDIH)=0.963 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)=-20692.657 E(kin)=1679.048 temperature=96.125 | | Etotal =-22371.705 grad(E)=14.110 E(BOND)=1044.231 E(ANGL)=583.089 | | E(DIHE)=603.502 E(IMPR)=68.467 E(VDW )=1854.014 E(ELEC)=-26995.557 | | E(HARM)=400.634 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=64.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=447.912 E(kin)=205.782 temperature=11.781 | | Etotal =341.688 grad(E)=1.857 E(BOND)=95.591 E(ANGL)=79.152 | | E(DIHE)=9.862 E(IMPR)=6.448 E(VDW )=32.937 E(ELEC)=177.009 | | E(HARM)=80.497 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=3.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16698 1.87615 36.48955 velocity [A/ps] : -0.00768 0.00756 -0.02789 ang. mom. [amu A/ps] : 75375.31047-152363.23427 104102.35726 kin. ener. [Kcal/mol] : 0.31307 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16698 1.87615 36.48955 velocity [A/ps] : -0.01684 -0.03026 -0.02798 ang. mom. [amu A/ps] : 43853.90264 207232.55141 -89300.75661 kin. ener. [Kcal/mol] : 0.69403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16698 1.87615 36.48955 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19298.953 E(kin)=3501.225 temperature=200.443 | | Etotal =-22800.178 grad(E)=13.724 E(BOND)=1034.819 E(ANGL)=571.284 | | E(DIHE)=597.294 E(IMPR)=70.707 E(VDW )=1850.719 E(ELEC)=-26998.967 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=68.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16761.480 E(kin)=3239.789 temperature=185.476 | | Etotal =-20001.270 grad(E)=22.644 E(BOND)=1764.761 E(ANGL)=1045.786 | | E(DIHE)=615.033 E(IMPR)=87.682 E(VDW )=1811.771 E(ELEC)=-26211.931 | | E(HARM)=807.182 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=69.017 | | 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)=-17781.930 E(kin)=3075.582 temperature=176.075 | | Etotal =-20857.512 grad(E)=20.114 E(BOND)=1485.272 E(ANGL)=921.843 | | E(DIHE)=604.392 E(IMPR)=79.741 E(VDW )=1886.796 E(ELEC)=-26599.630 | | E(HARM)=683.997 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=72.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=833.839 E(kin)=227.574 temperature=13.028 | | Etotal =709.123 grad(E)=1.835 E(BOND)=128.862 E(ANGL)=120.283 | | E(DIHE)=4.876 E(IMPR)=6.730 E(VDW )=70.137 E(ELEC)=305.360 | | E(HARM)=265.533 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=2.669 | | 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 776000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16986.621 E(kin)=3581.577 temperature=205.043 | | Etotal =-20568.197 grad(E)=21.989 E(BOND)=1508.859 E(ANGL)=1020.732 | | E(DIHE)=618.397 E(IMPR)=78.888 E(VDW )=1938.862 E(ELEC)=-26590.624 | | E(HARM)=780.866 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=69.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16799.249 E(kin)=3541.291 temperature=202.737 | | Etotal =-20340.541 grad(E)=21.716 E(BOND)=1617.806 E(ANGL)=1012.962 | | E(DIHE)=618.294 E(IMPR)=86.331 E(VDW )=1877.756 E(ELEC)=-26411.397 | | E(HARM)=780.626 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=69.797 | | 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)=113.877 E(kin)=134.586 temperature=7.705 | | Etotal =186.723 grad(E)=1.114 E(BOND)=96.428 E(ANGL)=78.447 | | E(DIHE)=2.670 E(IMPR)=3.197 E(VDW )=45.094 E(ELEC)=150.606 | | E(HARM)=10.208 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=1.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17290.589 E(kin)=3308.437 temperature=189.406 | | Etotal =-20599.026 grad(E)=20.915 E(BOND)=1551.539 E(ANGL)=967.403 | | E(DIHE)=611.343 E(IMPR)=83.036 E(VDW )=1882.276 E(ELEC)=-26505.514 | | E(HARM)=732.311 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=71.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=771.714 E(kin)=298.619 temperature=17.096 | | Etotal =579.375 grad(E)=1.716 E(BOND)=131.693 E(ANGL)=111.295 | | E(DIHE)=7.986 E(IMPR)=6.214 E(VDW )=59.133 E(ELEC)=258.498 | | E(HARM)=194.011 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=2.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16865.203 E(kin)=3384.490 temperature=193.760 | | Etotal =-20249.693 grad(E)=21.981 E(BOND)=1645.291 E(ANGL)=1001.777 | | E(DIHE)=619.250 E(IMPR)=84.260 E(VDW )=1884.701 E(ELEC)=-26334.755 | | E(HARM)=772.961 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=70.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16949.517 E(kin)=3467.928 temperature=198.537 | | Etotal =-20417.445 grad(E)=21.428 E(BOND)=1591.288 E(ANGL)=1001.626 | | E(DIHE)=617.416 E(IMPR)=79.394 E(VDW )=1910.923 E(ELEC)=-26471.240 | | E(HARM)=775.510 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=70.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.249 E(kin)=111.451 temperature=6.380 | | Etotal =127.507 grad(E)=1.129 E(BOND)=88.682 E(ANGL)=61.509 | | E(DIHE)=2.024 E(IMPR)=1.995 E(VDW )=12.735 E(ELEC)=70.036 | | E(HARM)=12.311 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=3.248 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17176.899 E(kin)=3361.601 temperature=192.450 | | Etotal =-20538.499 grad(E)=21.086 E(BOND)=1564.788 E(ANGL)=978.810 | | E(DIHE)=613.367 E(IMPR)=81.822 E(VDW )=1891.825 E(ELEC)=-26494.089 | | E(HARM)=746.711 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=70.923 | | 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 150 steps ----------------------- | E(kin)+E(total)=651.191 E(kin)=263.139 temperature=15.065 | | Etotal =486.343 grad(E)=1.564 E(BOND)=120.560 E(ANGL)=98.889 | | E(DIHE)=7.217 E(IMPR)=5.479 E(VDW )=50.671 E(ELEC)=215.508 | | E(HARM)=159.871 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=2.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17011.855 E(kin)=3746.719 temperature=214.498 | | Etotal =-20758.574 grad(E)=19.767 E(BOND)=1476.994 E(ANGL)=893.811 | | E(DIHE)=611.304 E(IMPR)=83.440 E(VDW )=1891.998 E(ELEC)=-26530.441 | | E(HARM)=728.358 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=74.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16881.288 E(kin)=3527.198 temperature=201.930 | | Etotal =-20408.486 grad(E)=21.475 E(BOND)=1592.764 E(ANGL)=1019.602 | | E(DIHE)=615.913 E(IMPR)=84.107 E(VDW )=1886.425 E(ELEC)=-26455.791 | | E(HARM)=767.897 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=73.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.044 E(kin)=98.267 temperature=5.626 | | Etotal =121.882 grad(E)=0.901 E(BOND)=76.504 E(ANGL)=54.858 | | E(DIHE)=3.252 E(IMPR)=2.088 E(VDW )=9.259 E(ELEC)=80.976 | | E(HARM)=13.330 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17102.996 E(kin)=3403.000 temperature=194.820 | | Etotal =-20505.996 grad(E)=21.183 E(BOND)=1571.782 E(ANGL)=989.008 | | E(DIHE)=614.004 E(IMPR)=82.393 E(VDW )=1890.475 E(ELEC)=-26484.515 | | E(HARM)=752.007 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=71.513 | | 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)=578.791 E(kin)=243.900 temperature=13.963 | | Etotal =429.279 grad(E)=1.438 E(BOND)=111.853 E(ANGL)=91.644 | | E(DIHE)=6.551 E(IMPR)=4.958 E(VDW )=44.188 E(ELEC)=191.695 | | E(HARM)=138.916 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=3.799 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16807 1.87498 36.48866 velocity [A/ps] : -0.01090 0.01831 0.00606 ang. mom. [amu A/ps] : 61521.46533 -67042.67332 51018.86003 kin. ener. [Kcal/mol] : 0.17179 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16807 1.87498 36.48866 velocity [A/ps] : 0.04008 -0.02090 0.01459 ang. mom. [amu A/ps] : 330257.61712 115115.30218 169315.30897 kin. ener. [Kcal/mol] : 0.78988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16807 1.87498 36.48866 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16230.689 E(kin)=5256.242 temperature=300.917 | | Etotal =-21486.932 grad(E)=19.289 E(BOND)=1476.994 E(ANGL)=893.811 | | E(DIHE)=611.304 E(IMPR)=83.440 E(VDW )=1891.998 E(ELEC)=-26530.441 | | E(HARM)=0.000 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=74.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12943.224 E(kin)=4931.401 temperature=282.320 | | Etotal =-17874.625 grad(E)=27.731 E(BOND)=2376.616 E(ANGL)=1465.503 | | E(DIHE)=631.423 E(IMPR)=113.848 E(VDW )=1772.412 E(ELEC)=-25555.081 | | E(HARM)=1232.042 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=79.114 | | 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)=-14326.576 E(kin)=4697.454 temperature=268.927 | | Etotal =-19024.030 grad(E)=25.191 E(BOND)=1985.839 E(ANGL)=1304.046 | | E(DIHE)=621.536 E(IMPR)=94.589 E(VDW )=1903.084 E(ELEC)=-26040.652 | | E(HARM)=1020.253 E(CDIH)=9.373 E(NCS )=0.000 E(NOE )=77.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1075.382 E(kin)=260.819 temperature=14.932 | | Etotal =940.108 grad(E)=1.812 E(BOND)=158.346 E(ANGL)=144.318 | | E(DIHE)=7.259 E(IMPR)=10.473 E(VDW )=92.954 E(ELEC)=377.918 | | E(HARM)=411.642 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=5.666 | | 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 775889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13196.214 E(kin)=5256.220 temperature=300.916 | | Etotal =-18452.434 grad(E)=27.345 E(BOND)=2128.937 E(ANGL)=1473.153 | | E(DIHE)=636.975 E(IMPR)=94.858 E(VDW )=1923.926 E(ELEC)=-25933.579 | | E(HARM)=1138.515 E(CDIH)=10.024 E(NCS )=0.000 E(NOE )=74.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12983.793 E(kin)=5292.245 temperature=302.978 | | Etotal =-18276.038 grad(E)=26.986 E(BOND)=2165.511 E(ANGL)=1435.116 | | E(DIHE)=633.021 E(IMPR)=101.159 E(VDW )=1829.293 E(ELEC)=-25668.378 | | E(HARM)=1139.912 E(CDIH)=12.026 E(NCS )=0.000 E(NOE )=76.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.181 E(kin)=135.899 temperature=7.780 | | Etotal =193.516 grad(E)=1.049 E(BOND)=111.356 E(ANGL)=80.112 | | E(DIHE)=4.684 E(IMPR)=4.673 E(VDW )=51.906 E(ELEC)=158.774 | | E(HARM)=20.903 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13655.185 E(kin)=4994.850 temperature=285.953 | | Etotal =-18650.034 grad(E)=26.088 E(BOND)=2075.675 E(ANGL)=1369.581 | | E(DIHE)=627.279 E(IMPR)=97.874 E(VDW )=1866.189 E(ELEC)=-25854.515 | | E(HARM)=1080.082 E(CDIH)=10.700 E(NCS )=0.000 E(NOE )=77.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1017.828 E(kin)=362.893 temperature=20.775 | | Etotal =774.919 grad(E)=1.731 E(BOND)=163.730 E(ANGL)=133.857 | | E(DIHE)=8.384 E(IMPR)=8.749 E(VDW )=83.837 E(ELEC)=344.474 | | E(HARM)=297.528 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13155.128 E(kin)=5153.116 temperature=295.013 | | Etotal =-18308.244 grad(E)=27.012 E(BOND)=2194.872 E(ANGL)=1381.444 | | E(DIHE)=631.201 E(IMPR)=99.384 E(VDW )=1930.252 E(ELEC)=-25794.186 | | E(HARM)=1154.645 E(CDIH)=11.350 E(NCS )=0.000 E(NOE )=82.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13196.137 E(kin)=5229.316 temperature=299.376 | | Etotal =-18425.453 grad(E)=26.697 E(BOND)=2153.963 E(ANGL)=1399.826 | | E(DIHE)=634.495 E(IMPR)=93.007 E(VDW )=1937.821 E(ELEC)=-25880.450 | | E(HARM)=1145.379 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=78.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.926 E(kin)=104.165 temperature=5.963 | | Etotal =106.494 grad(E)=0.830 E(BOND)=98.700 E(ANGL)=66.253 | | E(DIHE)=1.422 E(IMPR)=4.223 E(VDW )=17.085 E(ELEC)=70.124 | | E(HARM)=9.968 E(CDIH)=2.562 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13502.169 E(kin)=5073.005 temperature=290.427 | | Etotal =-18575.174 grad(E)=26.291 E(BOND)=2101.771 E(ANGL)=1379.663 | | E(DIHE)=629.684 E(IMPR)=96.252 E(VDW )=1890.066 E(ELEC)=-25863.160 | | E(HARM)=1101.848 E(CDIH)=11.070 E(NCS )=0.000 E(NOE )=77.632 | | 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 150 steps ----------------------- | E(kin)+E(total)=858.895 E(kin)=321.913 temperature=18.429 | | Etotal =644.454 grad(E)=1.520 E(BOND)=149.936 E(ANGL)=116.668 | | E(DIHE)=7.688 E(IMPR)=7.889 E(VDW )=76.963 E(ELEC)=284.424 | | E(HARM)=244.940 E(CDIH)=2.914 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 | ------------------------------------------------------------------------------- NBONDS: found 776008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13283.310 E(kin)=5547.370 temperature=317.584 | | Etotal =-18830.680 grad(E)=25.164 E(BOND)=1954.521 E(ANGL)=1316.181 | | E(DIHE)=625.105 E(IMPR)=100.449 E(VDW )=1887.584 E(ELEC)=-25916.298 | | E(HARM)=1100.686 E(CDIH)=12.804 E(NCS )=0.000 E(NOE )=88.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13161.232 E(kin)=5271.202 temperature=301.774 | | Etotal =-18432.434 grad(E)=26.704 E(BOND)=2136.086 E(ANGL)=1419.255 | | E(DIHE)=628.215 E(IMPR)=102.228 E(VDW )=1915.560 E(ELEC)=-25889.236 | | E(HARM)=1163.591 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=81.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.146 E(kin)=100.401 temperature=5.748 | | Etotal =124.244 grad(E)=0.768 E(BOND)=93.887 E(ANGL)=56.357 | | E(DIHE)=3.398 E(IMPR)=4.150 E(VDW )=16.332 E(ELEC)=71.043 | | E(HARM)=20.468 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=8.596 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13416.935 E(kin)=5122.554 temperature=293.264 | | Etotal =-18539.489 grad(E)=26.394 E(BOND)=2110.350 E(ANGL)=1389.561 | | E(DIHE)=629.317 E(IMPR)=97.746 E(VDW )=1896.440 E(ELEC)=-25869.679 | | E(HARM)=1117.284 E(CDIH)=10.950 E(NCS )=0.000 E(NOE )=78.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=758.700 E(kin)=295.984 temperature=16.945 | | Etotal =564.952 grad(E)=1.382 E(BOND)=138.871 E(ANGL)=106.285 | | E(DIHE)=6.901 E(IMPR)=7.595 E(VDW )=68.052 E(ELEC)=249.122 | | E(HARM)=214.047 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=6.668 | | 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] : 2.16733 1.87813 36.48653 velocity [A/ps] : -0.05087 -0.00452 0.00261 ang. mom. [amu A/ps] : 122444.59929 267872.90096 29418.45479 kin. ener. [Kcal/mol] : 0.91556 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16733 1.87813 36.48653 velocity [A/ps] : 0.00865 -0.04061 0.01133 ang. mom. [amu A/ps] : -76003.01414 16930.10163-174702.51231 kin. ener. [Kcal/mol] : 0.64858 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16733 1.87813 36.48653 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12980.147 E(kin)=6951.219 temperature=397.954 | | Etotal =-19931.366 grad(E)=24.652 E(BOND)=1954.521 E(ANGL)=1316.181 | | E(DIHE)=625.105 E(IMPR)=100.449 E(VDW )=1887.584 E(ELEC)=-25916.298 | | E(HARM)=0.000 E(CDIH)=12.804 E(NCS )=0.000 E(NOE )=88.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9201.458 E(kin)=6741.903 temperature=385.970 | | Etotal =-15943.361 grad(E)=31.879 E(BOND)=2850.619 E(ANGL)=1908.168 | | E(DIHE)=642.952 E(IMPR)=121.026 E(VDW )=1733.371 E(ELEC)=-24878.387 | | E(HARM)=1586.868 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=84.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10798.844 E(kin)=6365.187 temperature=364.404 | | Etotal =-17164.031 grad(E)=29.618 E(BOND)=2462.968 E(ANGL)=1735.753 | | E(DIHE)=636.531 E(IMPR)=109.446 E(VDW )=1848.561 E(ELEC)=-25394.729 | | E(HARM)=1340.367 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=84.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1266.964 E(kin)=309.859 temperature=17.739 | | Etotal =1118.015 grad(E)=1.741 E(BOND)=185.057 E(ANGL)=166.858 | | E(DIHE)=5.673 E(IMPR)=9.267 E(VDW )=124.087 E(ELEC)=409.237 | | E(HARM)=551.367 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=12.211 | | 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 774419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9503.671 E(kin)=6916.994 temperature=395.994 | | Etotal =-16420.665 grad(E)=32.326 E(BOND)=2753.648 E(ANGL)=1976.340 | | E(DIHE)=646.900 E(IMPR)=114.277 E(VDW )=1984.282 E(ELEC)=-25455.088 | | E(HARM)=1461.639 E(CDIH)=14.055 E(NCS )=0.000 E(NOE )=83.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9251.797 E(kin)=7044.062 temperature=403.269 | | Etotal =-16295.858 grad(E)=31.426 E(BOND)=2692.710 E(ANGL)=1871.739 | | E(DIHE)=647.791 E(IMPR)=115.875 E(VDW )=1854.730 E(ELEC)=-25074.397 | | E(HARM)=1497.786 E(CDIH)=13.113 E(NCS )=0.000 E(NOE )=84.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.310 E(kin)=146.023 temperature=8.360 | | Etotal =221.328 grad(E)=1.058 E(BOND)=108.935 E(ANGL)=94.725 | | E(DIHE)=4.026 E(IMPR)=3.132 E(VDW )=64.821 E(ELEC)=181.546 | | E(HARM)=30.730 E(CDIH)=3.110 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10025.320 E(kin)=6704.625 temperature=383.836 | | Etotal =-16729.945 grad(E)=30.522 E(BOND)=2577.839 E(ANGL)=1803.746 | | E(DIHE)=642.161 E(IMPR)=112.660 E(VDW )=1851.645 E(ELEC)=-25234.563 | | E(HARM)=1419.077 E(CDIH)=12.970 E(NCS )=0.000 E(NOE )=84.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1187.823 E(kin)=416.995 temperature=23.873 | | Etotal =915.370 grad(E)=1.701 E(BOND)=190.399 E(ANGL)=151.757 | | E(DIHE)=7.476 E(IMPR)=7.627 E(VDW )=99.041 E(ELEC)=354.782 | | E(HARM)=398.335 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=9.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9414.745 E(kin)=6933.625 temperature=396.946 | | Etotal =-16348.371 grad(E)=31.348 E(BOND)=2659.841 E(ANGL)=1864.330 | | E(DIHE)=646.585 E(IMPR)=104.102 E(VDW )=1828.262 E(ELEC)=-25077.452 | | E(HARM)=1539.003 E(CDIH)=10.941 E(NCS )=0.000 E(NOE )=76.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9515.634 E(kin)=6969.988 temperature=399.028 | | Etotal =-16485.622 grad(E)=31.110 E(BOND)=2653.254 E(ANGL)=1853.142 | | E(DIHE)=648.549 E(IMPR)=109.984 E(VDW )=1893.131 E(ELEC)=-25218.077 | | E(HARM)=1478.105 E(CDIH)=14.285 E(NCS )=0.000 E(NOE )=82.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.820 E(kin)=119.292 temperature=6.829 | | Etotal =136.802 grad(E)=0.941 E(BOND)=91.985 E(ANGL)=84.336 | | E(DIHE)=4.547 E(IMPR)=5.232 E(VDW )=57.903 E(ELEC)=97.700 | | E(HARM)=50.354 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=5.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9855.425 E(kin)=6793.079 temperature=388.900 | | Etotal =-16648.504 grad(E)=30.718 E(BOND)=2602.977 E(ANGL)=1820.211 | | E(DIHE)=644.290 E(IMPR)=111.768 E(VDW )=1865.474 E(ELEC)=-25229.068 | | E(HARM)=1438.753 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=83.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=999.655 E(kin)=369.209 temperature=21.137 | | Etotal =760.332 grad(E)=1.517 E(BOND)=168.084 E(ANGL)=135.154 | | E(DIHE)=7.295 E(IMPR)=7.036 E(VDW )=89.663 E(ELEC)=295.221 | | E(HARM)=327.719 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=8.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9593.852 E(kin)=7228.114 temperature=413.806 | | Etotal =-16821.966 grad(E)=29.746 E(BOND)=2494.053 E(ANGL)=1755.338 | | E(DIHE)=638.509 E(IMPR)=112.188 E(VDW )=1907.019 E(ELEC)=-25256.416 | | E(HARM)=1435.129 E(CDIH)=15.901 E(NCS )=0.000 E(NOE )=76.314 | | 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)=-9482.291 E(kin)=7023.308 temperature=402.081 | | Etotal =-16505.599 grad(E)=31.177 E(BOND)=2655.734 E(ANGL)=1841.873 | | E(DIHE)=640.592 E(IMPR)=109.001 E(VDW )=1922.639 E(ELEC)=-25283.157 | | E(HARM)=1506.721 E(CDIH)=15.182 E(NCS )=0.000 E(NOE )=85.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.122 E(kin)=101.034 temperature=5.784 | | Etotal =120.129 grad(E)=0.835 E(BOND)=101.422 E(ANGL)=72.010 | | E(DIHE)=3.217 E(IMPR)=6.157 E(VDW )=41.928 E(ELEC)=111.654 | | E(HARM)=28.291 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=6.783 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9762.141 E(kin)=6850.636 temperature=392.195 | | Etotal =-16612.778 grad(E)=30.833 E(BOND)=2616.167 E(ANGL)=1825.627 | | E(DIHE)=643.366 E(IMPR)=111.076 E(VDW )=1879.765 E(ELEC)=-25242.590 | | E(HARM)=1455.745 E(CDIH)=13.851 E(NCS )=0.000 E(NOE )=84.216 | | 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 200 steps ----------------------- | E(kin)+E(total)=881.060 E(kin)=338.714 temperature=19.391 | | Etotal =664.090 grad(E)=1.393 E(BOND)=155.829 E(ANGL)=122.818 | | E(DIHE)=6.713 E(IMPR)=6.931 E(VDW )=84.154 E(ELEC)=262.739 | | E(HARM)=285.685 E(CDIH)=2.978 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16894 1.87794 36.48314 velocity [A/ps] : 0.04134 -0.01004 0.03598 ang. mom. [amu A/ps] :-121507.59992 137271.11806 -18386.03112 kin. ener. [Kcal/mol] : 1.08694 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16894 1.87794 36.48314 velocity [A/ps] : 0.00853 0.02167 0.01565 ang. mom. [amu A/ps] : 163921.82089-334029.65657 4762.81648 kin. ener. [Kcal/mol] : 0.27565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16894 1.87794 36.48314 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9568.290 E(kin)=8688.805 temperature=497.430 | | Etotal =-18257.095 grad(E)=29.150 E(BOND)=2494.053 E(ANGL)=1755.338 | | E(DIHE)=638.509 E(IMPR)=112.188 E(VDW )=1907.019 E(ELEC)=-25256.416 | | E(HARM)=0.000 E(CDIH)=15.901 E(NCS )=0.000 E(NOE )=76.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5241.038 E(kin)=8536.565 temperature=488.714 | | Etotal =-13777.603 grad(E)=36.083 E(BOND)=3334.452 E(ANGL)=2349.313 | | E(DIHE)=649.707 E(IMPR)=130.306 E(VDW )=1646.725 E(ELEC)=-24096.447 | | E(HARM)=2098.793 E(CDIH)=13.201 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7153.578 E(kin)=8022.871 temperature=459.305 | | Etotal =-15176.449 grad(E)=33.869 E(BOND)=3028.028 E(ANGL)=2151.212 | | E(DIHE)=646.420 E(IMPR)=116.637 E(VDW )=1856.353 E(ELEC)=-24721.764 | | E(HARM)=1643.524 E(CDIH)=14.939 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1443.851 E(kin)=329.479 temperature=18.862 | | Etotal =1310.771 grad(E)=1.742 E(BOND)=203.507 E(ANGL)=184.733 | | E(DIHE)=2.753 E(IMPR)=7.545 E(VDW )=146.381 E(ELEC)=436.439 | | E(HARM)=708.290 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=12.828 | | 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 773618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5596.157 E(kin)=8702.032 temperature=498.187 | | Etotal =-14298.188 grad(E)=36.372 E(BOND)=3355.298 E(ANGL)=2429.880 | | E(DIHE)=656.644 E(IMPR)=133.419 E(VDW )=1872.401 E(ELEC)=-24661.716 | | E(HARM)=1818.899 E(CDIH)=17.342 E(NCS )=0.000 E(NOE )=79.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5284.793 E(kin)=8798.224 temperature=503.694 | | Etotal =-14083.017 grad(E)=35.836 E(BOND)=3316.781 E(ANGL)=2337.893 | | E(DIHE)=654.153 E(IMPR)=133.938 E(VDW )=1722.668 E(ELEC)=-24232.758 | | E(HARM)=1884.065 E(CDIH)=16.197 E(NCS )=0.000 E(NOE )=84.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.636 E(kin)=186.997 temperature=10.705 | | Etotal =294.219 grad(E)=0.928 E(BOND)=149.497 E(ANGL)=94.064 | | E(DIHE)=3.848 E(IMPR)=2.696 E(VDW )=63.691 E(ELEC)=191.332 | | E(HARM)=106.410 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6219.185 E(kin)=8410.548 temperature=481.499 | | Etotal =-14629.733 grad(E)=34.853 E(BOND)=3172.404 E(ANGL)=2244.553 | | E(DIHE)=650.287 E(IMPR)=125.287 E(VDW )=1789.511 E(ELEC)=-24477.261 | | E(HARM)=1763.795 E(CDIH)=15.568 E(NCS )=0.000 E(NOE )=86.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1391.465 E(kin)=471.227 temperature=26.978 | | Etotal =1096.012 grad(E)=1.708 E(BOND)=229.623 E(ANGL)=173.781 | | E(DIHE)=5.113 E(IMPR)=10.341 E(VDW )=131.186 E(ELEC)=416.324 | | E(HARM)=520.542 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=10.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5572.517 E(kin)=8596.007 temperature=492.117 | | Etotal =-14168.524 grad(E)=35.581 E(BOND)=3339.912 E(ANGL)=2292.129 | | E(DIHE)=677.819 E(IMPR)=130.892 E(VDW )=1927.287 E(ELEC)=-24514.452 | | E(HARM)=1867.240 E(CDIH)=19.018 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5662.712 E(kin)=8724.902 temperature=499.496 | | Etotal =-14387.614 grad(E)=35.365 E(BOND)=3246.713 E(ANGL)=2283.583 | | E(DIHE)=668.455 E(IMPR)=123.137 E(VDW )=1884.711 E(ELEC)=-24537.282 | | E(HARM)=1841.176 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=86.070 | | 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)=50.155 E(kin)=127.013 temperature=7.271 | | Etotal =139.446 grad(E)=0.814 E(BOND)=99.129 E(ANGL)=76.325 | | E(DIHE)=4.826 E(IMPR)=4.331 E(VDW )=37.116 E(ELEC)=76.999 | | E(HARM)=39.524 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=5.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6033.694 E(kin)=8515.332 temperature=487.498 | | Etotal =-14549.027 grad(E)=35.023 E(BOND)=3197.174 E(ANGL)=2257.563 | | E(DIHE)=656.343 E(IMPR)=124.571 E(VDW )=1821.244 E(ELEC)=-24497.268 | | E(HARM)=1789.588 E(CDIH)=15.652 E(NCS )=0.000 E(NOE )=86.106 | | 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 150 steps ----------------------- | E(kin)+E(total)=1166.377 E(kin)=418.777 temperature=23.975 | | Etotal =905.724 grad(E)=1.491 E(BOND)=199.133 E(ANGL)=149.711 | | E(DIHE)=9.927 E(IMPR)=8.864 E(VDW )=118.095 E(ELEC)=343.987 | | E(HARM)=427.193 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=9.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5701.131 E(kin)=9032.579 temperature=517.110 | | Etotal =-14733.710 grad(E)=34.024 E(BOND)=2983.053 E(ANGL)=2171.044 | | E(DIHE)=672.230 E(IMPR)=128.006 E(VDW )=1863.210 E(ELEC)=-24465.858 | | E(HARM)=1793.080 E(CDIH)=15.293 E(NCS )=0.000 E(NOE )=106.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5634.626 E(kin)=8765.676 temperature=501.830 | | Etotal =-14400.302 grad(E)=35.303 E(BOND)=3231.651 E(ANGL)=2280.575 | | E(DIHE)=679.930 E(IMPR)=131.638 E(VDW )=1910.621 E(ELEC)=-24578.369 | | E(HARM)=1838.104 E(CDIH)=21.338 E(NCS )=0.000 E(NOE )=84.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.236 E(kin)=118.373 temperature=6.777 | | Etotal =134.587 grad(E)=0.722 E(BOND)=123.247 E(ANGL)=71.267 | | E(DIHE)=4.085 E(IMPR)=4.615 E(VDW )=37.717 E(ELEC)=76.111 | | E(HARM)=14.389 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=8.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5933.927 E(kin)=8577.918 temperature=491.081 | | Etotal =-14511.846 grad(E)=35.093 E(BOND)=3205.793 E(ANGL)=2263.316 | | E(DIHE)=662.240 E(IMPR)=126.338 E(VDW )=1843.588 E(ELEC)=-24517.543 | | E(HARM)=1801.717 E(CDIH)=17.074 E(NCS )=0.000 E(NOE )=85.632 | | 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 200 steps ----------------------- | E(kin)+E(total)=1025.405 E(kin)=383.125 temperature=21.934 | | Etotal =789.891 grad(E)=1.346 E(BOND)=183.741 E(ANGL)=134.830 | | E(DIHE)=13.505 E(IMPR)=8.580 E(VDW )=110.965 E(ELEC)=302.369 | | E(HARM)=370.626 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=9.054 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.01730 0.02962 0.06767 ang. mom. [amu A/ps] :-125940.09535 206605.58398-207394.45163 kin. ener. [Kcal/mol] : 2.01538 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.02073 0.01376 0.00403 ang. mom. [amu A/ps] :-402639.31557 71912.67679 363559.63393 kin. ener. [Kcal/mol] : 0.22240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 774074 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)=-6447.869 E(kin)=8734.462 temperature=500.043 | | Etotal =-15182.331 grad(E)=33.548 E(BOND)=2983.053 E(ANGL)=2171.044 | | E(DIHE)=2016.689 E(IMPR)=128.006 E(VDW )=1863.210 E(ELEC)=-24465.858 | | E(HARM)=0.000 E(CDIH)=15.293 E(NCS )=0.000 E(NOE )=106.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5161.619 E(kin)=8661.488 temperature=495.866 | | Etotal =-13823.106 grad(E)=35.117 E(BOND)=3115.936 E(ANGL)=2404.800 | | E(DIHE)=1839.722 E(IMPR)=149.694 E(VDW )=1522.702 E(ELEC)=-22991.565 | | E(HARM)=0.000 E(CDIH)=26.190 E(NCS )=0.000 E(NOE )=109.415 | | 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)=-5846.687 E(kin)=8574.097 temperature=490.863 | | Etotal =-14420.784 grad(E)=34.355 E(BOND)=3136.245 E(ANGL)=2329.869 | | E(DIHE)=1909.550 E(IMPR)=146.747 E(VDW )=1829.229 E(ELEC)=-23889.235 | | E(HARM)=0.000 E(CDIH)=21.796 E(NCS )=0.000 E(NOE )=95.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=440.278 E(kin)=88.590 temperature=5.072 | | Etotal =456.993 grad(E)=0.535 E(BOND)=91.839 E(ANGL)=82.652 | | E(DIHE)=41.522 E(IMPR)=6.418 E(VDW )=129.967 E(ELEC)=475.360 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=8.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4243.294 E(kin)=8577.388 temperature=491.051 | | Etotal =-12820.682 grad(E)=36.459 E(BOND)=3241.029 E(ANGL)=2650.504 | | E(DIHE)=1874.894 E(IMPR)=178.688 E(VDW )=738.971 E(ELEC)=-21616.750 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=96.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4730.102 E(kin)=8621.734 temperature=493.590 | | Etotal =-13351.836 grad(E)=35.414 E(BOND)=3227.084 E(ANGL)=2548.082 | | E(DIHE)=1843.708 E(IMPR)=166.664 E(VDW )=1005.628 E(ELEC)=-22256.166 | | E(HARM)=0.000 E(CDIH)=18.468 E(NCS )=0.000 E(NOE )=94.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=271.795 E(kin)=57.400 temperature=3.286 | | Etotal =289.051 grad(E)=0.424 E(BOND)=76.562 E(ANGL)=58.197 | | E(DIHE)=16.630 E(IMPR)=8.270 E(VDW )=210.205 E(ELEC)=407.677 | | E(HARM)=0.000 E(CDIH)=3.088 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 100 steps ----------------------------- | E(kin)+E(total)=-5288.395 E(kin)=8597.915 temperature=492.226 | | Etotal =-13886.310 grad(E)=34.884 E(BOND)=3181.664 E(ANGL)=2438.976 | | E(DIHE)=1876.629 E(IMPR)=156.706 E(VDW )=1417.429 E(ELEC)=-23072.701 | | E(HARM)=0.000 E(CDIH)=20.132 E(NCS )=0.000 E(NOE )=94.855 | | 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 100 steps ----------------------- | E(kin)+E(total)=667.495 E(kin)=78.351 temperature=4.486 | | Etotal =657.160 grad(E)=0.716 E(BOND)=95.974 E(ANGL)=130.435 | | E(DIHE)=45.652 E(IMPR)=12.408 E(VDW )=447.346 E(ELEC)=928.877 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=7.980 | | 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 761573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4009.757 E(kin)=8687.251 temperature=497.341 | | Etotal =-12697.008 grad(E)=36.416 E(BOND)=3222.921 E(ANGL)=2680.057 | | E(DIHE)=1891.247 E(IMPR)=170.232 E(VDW )=644.490 E(ELEC)=-21423.942 | | E(HARM)=0.000 E(CDIH)=17.543 E(NCS )=0.000 E(NOE )=100.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4075.846 E(kin)=8708.871 temperature=498.578 | | Etotal =-12784.718 grad(E)=35.960 E(BOND)=3282.665 E(ANGL)=2635.316 | | E(DIHE)=1883.919 E(IMPR)=170.202 E(VDW )=630.251 E(ELEC)=-21507.927 | | E(HARM)=0.000 E(CDIH)=16.298 E(NCS )=0.000 E(NOE )=104.559 | | 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)=74.088 E(kin)=63.416 temperature=3.631 | | Etotal =83.705 grad(E)=0.414 E(BOND)=85.447 E(ANGL)=45.585 | | E(DIHE)=13.060 E(IMPR)=10.239 E(VDW )=56.142 E(ELEC)=109.030 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=6.875 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4884.212 E(kin)=8634.901 temperature=494.344 | | Etotal =-13519.113 grad(E)=35.243 E(BOND)=3215.331 E(ANGL)=2504.422 | | E(DIHE)=1879.059 E(IMPR)=161.204 E(VDW )=1155.036 E(ELEC)=-22551.109 | | E(HARM)=0.000 E(CDIH)=18.854 E(NCS )=0.000 E(NOE )=98.089 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=790.943 E(kin)=90.382 temperature=5.174 | | Etotal =748.271 grad(E)=0.810 E(BOND)=104.122 E(ANGL)=143.532 | | E(DIHE)=38.185 E(IMPR)=13.344 E(VDW )=521.692 E(ELEC)=1059.851 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=8.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3785.560 E(kin)=8671.571 temperature=496.443 | | Etotal =-12457.131 grad(E)=36.258 E(BOND)=3271.765 E(ANGL)=2658.100 | | E(DIHE)=1871.045 E(IMPR)=181.039 E(VDW )=568.108 E(ELEC)=-21138.077 | | E(HARM)=0.000 E(CDIH)=21.495 E(NCS )=0.000 E(NOE )=109.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3870.078 E(kin)=8704.624 temperature=498.335 | | Etotal =-12574.702 grad(E)=36.143 E(BOND)=3310.380 E(ANGL)=2645.495 | | E(DIHE)=1874.929 E(IMPR)=173.366 E(VDW )=589.917 E(ELEC)=-21289.398 | | E(HARM)=0.000 E(CDIH)=18.674 E(NCS )=0.000 E(NOE )=101.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.421 E(kin)=61.319 temperature=3.510 | | Etotal =85.985 grad(E)=0.408 E(BOND)=83.677 E(ANGL)=51.226 | | E(DIHE)=8.741 E(IMPR)=4.141 E(VDW )=49.668 E(ELEC)=115.171 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=5.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4630.678 E(kin)=8652.331 temperature=495.341 | | Etotal =-13283.010 grad(E)=35.468 E(BOND)=3239.093 E(ANGL)=2539.690 | | E(DIHE)=1878.027 E(IMPR)=164.245 E(VDW )=1013.756 E(ELEC)=-22235.682 | | E(HARM)=0.000 E(CDIH)=18.809 E(NCS )=0.000 E(NOE )=99.051 | | 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 200 steps ----------------------- | E(kin)+E(total)=814.503 E(kin)=89.321 temperature=5.114 | | Etotal =767.473 grad(E)=0.828 E(BOND)=107.589 E(ANGL)=140.850 | | E(DIHE)=33.404 E(IMPR)=12.867 E(VDW )=514.411 E(ELEC)=1069.703 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=8.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3770.622 E(kin)=8731.550 temperature=499.877 | | Etotal =-12502.172 grad(E)=35.987 E(BOND)=3346.260 E(ANGL)=2590.372 | | E(DIHE)=1884.359 E(IMPR)=171.525 E(VDW )=540.685 E(ELEC)=-21139.276 | | E(HARM)=0.000 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=89.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3755.419 E(kin)=8732.533 temperature=499.933 | | Etotal =-12487.952 grad(E)=36.254 E(BOND)=3296.189 E(ANGL)=2677.027 | | E(DIHE)=1867.123 E(IMPR)=180.882 E(VDW )=545.368 E(ELEC)=-21173.339 | | E(HARM)=0.000 E(CDIH)=22.851 E(NCS )=0.000 E(NOE )=95.948 | | 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)=24.118 E(kin)=69.770 temperature=3.994 | | Etotal =71.826 grad(E)=0.408 E(BOND)=74.212 E(ANGL)=56.233 | | E(DIHE)=9.157 E(IMPR)=8.512 E(VDW )=25.721 E(ELEC)=66.458 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=9.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4455.626 E(kin)=8668.372 temperature=496.260 | | Etotal =-13123.998 grad(E)=35.625 E(BOND)=3250.512 E(ANGL)=2567.158 | | E(DIHE)=1875.846 E(IMPR)=167.572 E(VDW )=920.079 E(ELEC)=-22023.213 | | E(HARM)=0.000 E(CDIH)=19.618 E(NCS )=0.000 E(NOE )=98.430 | | 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 250 steps ----------------------- | E(kin)+E(total)=808.345 E(kin)=91.571 temperature=5.242 | | Etotal =757.220 grad(E)=0.825 E(BOND)=104.323 E(ANGL)=139.718 | | E(DIHE)=30.471 E(IMPR)=13.829 E(VDW )=496.920 E(ELEC)=1047.314 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=8.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3760.125 E(kin)=8706.607 temperature=498.449 | | Etotal =-12466.732 grad(E)=35.864 E(BOND)=3387.892 E(ANGL)=2580.563 | | E(DIHE)=1859.096 E(IMPR)=179.649 E(VDW )=608.417 E(ELEC)=-21209.928 | | E(HARM)=0.000 E(CDIH)=17.812 E(NCS )=0.000 E(NOE )=109.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3747.758 E(kin)=8731.503 temperature=499.874 | | Etotal =-12479.261 grad(E)=36.258 E(BOND)=3300.654 E(ANGL)=2660.562 | | E(DIHE)=1872.269 E(IMPR)=179.863 E(VDW )=603.065 E(ELEC)=-21216.153 | | E(HARM)=0.000 E(CDIH)=20.600 E(NCS )=0.000 E(NOE )=99.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.486 E(kin)=75.208 temperature=4.306 | | Etotal =80.661 grad(E)=0.513 E(BOND)=75.986 E(ANGL)=48.427 | | E(DIHE)=8.156 E(IMPR)=4.950 E(VDW )=44.672 E(ELEC)=56.458 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=9.261 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4337.648 E(kin)=8678.894 temperature=496.862 | | Etotal =-13016.542 grad(E)=35.731 E(BOND)=3258.869 E(ANGL)=2582.725 | | E(DIHE)=1875.250 E(IMPR)=169.621 E(VDW )=867.243 E(ELEC)=-21888.703 | | E(HARM)=0.000 E(CDIH)=19.781 E(NCS )=0.000 E(NOE )=98.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=783.722 E(kin)=92.109 temperature=5.273 | | Etotal =732.555 grad(E)=0.816 E(BOND)=101.887 E(ANGL)=133.679 | | E(DIHE)=28.046 E(IMPR)=13.580 E(VDW )=469.111 E(ELEC)=1002.522 | | E(HARM)=0.000 E(CDIH)=5.017 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 | ------------------------------------------------------------------------------- NBONDS: found 734555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3668.599 E(kin)=8759.162 temperature=501.457 | | Etotal =-12427.761 grad(E)=36.018 E(BOND)=3326.174 E(ANGL)=2715.285 | | E(DIHE)=1853.551 E(IMPR)=178.617 E(VDW )=569.234 E(ELEC)=-21180.638 | | E(HARM)=0.000 E(CDIH)=33.118 E(NCS )=0.000 E(NOE )=76.896 | | 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)=-3690.296 E(kin)=8723.811 temperature=499.434 | | Etotal =-12414.107 grad(E)=36.276 E(BOND)=3306.889 E(ANGL)=2701.558 | | E(DIHE)=1854.431 E(IMPR)=175.986 E(VDW )=644.907 E(ELEC)=-21217.918 | | E(HARM)=0.000 E(CDIH)=22.609 E(NCS )=0.000 E(NOE )=97.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.950 E(kin)=57.034 temperature=3.265 | | Etotal =55.058 grad(E)=0.287 E(BOND)=80.350 E(ANGL)=54.338 | | E(DIHE)=9.552 E(IMPR)=6.262 E(VDW )=33.903 E(ELEC)=52.823 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=10.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4245.169 E(kin)=8685.310 temperature=497.229 | | Etotal =-12930.480 grad(E)=35.809 E(BOND)=3265.729 E(ANGL)=2599.701 | | E(DIHE)=1872.276 E(IMPR)=170.530 E(VDW )=835.481 E(ELEC)=-21792.877 | | E(HARM)=0.000 E(CDIH)=20.185 E(NCS )=0.000 E(NOE )=98.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=760.154 E(kin)=89.352 temperature=5.115 | | Etotal =710.526 grad(E)=0.787 E(BOND)=100.512 E(ANGL)=132.167 | | E(DIHE)=27.209 E(IMPR)=12.986 E(VDW )=441.412 E(ELEC)=957.584 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=9.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3562.750 E(kin)=8632.386 temperature=494.200 | | Etotal =-12195.136 grad(E)=36.432 E(BOND)=3456.287 E(ANGL)=2643.693 | | E(DIHE)=1855.810 E(IMPR)=205.828 E(VDW )=589.920 E(ELEC)=-21065.998 | | E(HARM)=0.000 E(CDIH)=22.836 E(NCS )=0.000 E(NOE )=96.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3621.939 E(kin)=8719.766 temperature=499.202 | | Etotal =-12341.705 grad(E)=36.257 E(BOND)=3302.913 E(ANGL)=2687.045 | | E(DIHE)=1855.298 E(IMPR)=189.682 E(VDW )=551.988 E(ELEC)=-21057.885 | | E(HARM)=0.000 E(CDIH)=24.286 E(NCS )=0.000 E(NOE )=104.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.449 E(kin)=68.359 temperature=3.914 | | Etotal =80.637 grad(E)=0.373 E(BOND)=77.766 E(ANGL)=45.706 | | E(DIHE)=4.589 E(IMPR)=8.234 E(VDW )=22.995 E(ELEC)=73.777 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=9.725 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4167.266 E(kin)=8689.617 temperature=497.476 | | Etotal =-12856.883 grad(E)=35.865 E(BOND)=3270.377 E(ANGL)=2610.619 | | E(DIHE)=1870.153 E(IMPR)=172.924 E(VDW )=800.044 E(ELEC)=-21701.003 | | E(HARM)=0.000 E(CDIH)=20.698 E(NCS )=0.000 E(NOE )=99.304 | | 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 400 steps ----------------------- | E(kin)+E(total)=740.468 E(kin)=87.748 temperature=5.024 | | Etotal =693.159 grad(E)=0.763 E(BOND)=98.727 E(ANGL)=127.985 | | E(DIHE)=26.114 E(IMPR)=14.006 E(VDW )=423.492 E(ELEC)=928.500 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=9.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3610.730 E(kin)=8751.508 temperature=501.019 | | Etotal =-12362.238 grad(E)=36.032 E(BOND)=3396.250 E(ANGL)=2627.422 | | E(DIHE)=1863.003 E(IMPR)=198.188 E(VDW )=617.571 E(ELEC)=-21174.043 | | E(HARM)=0.000 E(CDIH)=15.644 E(NCS )=0.000 E(NOE )=93.728 | | 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)=-3567.413 E(kin)=8741.622 temperature=500.453 | | Etotal =-12309.035 grad(E)=36.223 E(BOND)=3315.048 E(ANGL)=2694.794 | | E(DIHE)=1853.705 E(IMPR)=196.416 E(VDW )=595.226 E(ELEC)=-21082.596 | | E(HARM)=0.000 E(CDIH)=18.406 E(NCS )=0.000 E(NOE )=99.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.412 E(kin)=53.775 temperature=3.079 | | Etotal =57.480 grad(E)=0.234 E(BOND)=80.322 E(ANGL)=44.546 | | E(DIHE)=8.425 E(IMPR)=8.508 E(VDW )=23.718 E(ELEC)=49.240 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=11.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4100.615 E(kin)=8695.396 temperature=497.807 | | Etotal =-12796.011 grad(E)=35.904 E(BOND)=3275.341 E(ANGL)=2619.972 | | E(DIHE)=1868.326 E(IMPR)=175.534 E(VDW )=777.287 E(ELEC)=-21632.291 | | E(HARM)=0.000 E(CDIH)=20.443 E(NCS )=0.000 E(NOE )=99.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=723.171 E(kin)=86.213 temperature=4.936 | | Etotal =676.088 grad(E)=0.732 E(BOND)=97.867 E(ANGL)=124.421 | | E(DIHE)=25.314 E(IMPR)=15.392 E(VDW )=404.504 E(ELEC)=896.862 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=9.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3568.018 E(kin)=8772.897 temperature=502.244 | | Etotal =-12340.915 grad(E)=36.105 E(BOND)=3387.024 E(ANGL)=2625.836 | | E(DIHE)=1821.417 E(IMPR)=181.892 E(VDW )=665.878 E(ELEC)=-21146.539 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=110.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3579.408 E(kin)=8731.117 temperature=499.852 | | Etotal =-12310.525 grad(E)=36.123 E(BOND)=3300.670 E(ANGL)=2674.307 | | E(DIHE)=1828.989 E(IMPR)=192.239 E(VDW )=693.300 E(ELEC)=-21120.542 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=101.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.838 E(kin)=64.255 temperature=3.679 | | Etotal =67.026 grad(E)=0.295 E(BOND)=69.107 E(ANGL)=47.346 | | E(DIHE)=10.243 E(IMPR)=7.489 E(VDW )=31.632 E(ELEC)=49.911 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=12.916 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4048.495 E(kin)=8698.968 temperature=498.011 | | Etotal =-12747.462 grad(E)=35.926 E(BOND)=3277.874 E(ANGL)=2625.405 | | E(DIHE)=1864.392 E(IMPR)=177.205 E(VDW )=768.888 E(ELEC)=-21581.116 | | E(HARM)=0.000 E(CDIH)=20.284 E(NCS )=0.000 E(NOE )=99.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=703.725 E(kin)=84.953 temperature=4.864 | | Etotal =658.063 grad(E)=0.704 E(BOND)=95.684 E(ANGL)=120.093 | | E(DIHE)=26.953 E(IMPR)=15.619 E(VDW )=384.703 E(ELEC)=864.722 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=10.150 | | 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 723597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3330.692 E(kin)=8739.410 temperature=500.327 | | Etotal =-12070.101 grad(E)=36.546 E(BOND)=3360.556 E(ANGL)=2712.935 | | E(DIHE)=1841.921 E(IMPR)=196.081 E(VDW )=526.903 E(ELEC)=-20840.406 | | E(HARM)=0.000 E(CDIH)=33.099 E(NCS )=0.000 E(NOE )=98.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3479.479 E(kin)=8703.724 temperature=498.284 | | Etotal =-12183.203 grad(E)=36.163 E(BOND)=3297.684 E(ANGL)=2700.750 | | E(DIHE)=1831.868 E(IMPR)=188.192 E(VDW )=558.258 E(ELEC)=-20886.018 | | E(HARM)=0.000 E(CDIH)=20.009 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.783 E(kin)=58.903 temperature=3.372 | | Etotal =117.954 grad(E)=0.240 E(BOND)=73.738 E(ANGL)=40.277 | | E(DIHE)=11.882 E(IMPR)=6.143 E(VDW )=32.968 E(ELEC)=93.323 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=12.285 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3996.766 E(kin)=8699.400 temperature=498.036 | | Etotal =-12696.166 grad(E)=35.948 E(BOND)=3279.675 E(ANGL)=2632.255 | | E(DIHE)=1861.435 E(IMPR)=178.204 E(VDW )=749.740 E(ELEC)=-21517.925 | | E(HARM)=0.000 E(CDIH)=20.259 E(NCS )=0.000 E(NOE )=100.192 | | 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 550 steps ----------------------- | E(kin)+E(total)=691.296 E(kin)=82.935 temperature=4.748 | | Etotal =649.043 grad(E)=0.678 E(BOND)=94.074 E(ANGL)=117.166 | | E(DIHE)=27.580 E(IMPR)=15.335 E(VDW )=371.897 E(ELEC)=848.817 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=10.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3546.303 E(kin)=8688.164 temperature=497.393 | | Etotal =-12234.467 grad(E)=35.916 E(BOND)=3274.837 E(ANGL)=2747.525 | | E(DIHE)=1818.598 E(IMPR)=187.378 E(VDW )=610.544 E(ELEC)=-20973.641 | | E(HARM)=0.000 E(CDIH)=15.026 E(NCS )=0.000 E(NOE )=85.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3455.356 E(kin)=8757.635 temperature=501.370 | | Etotal =-12212.991 grad(E)=36.122 E(BOND)=3296.653 E(ANGL)=2692.872 | | E(DIHE)=1826.205 E(IMPR)=193.625 E(VDW )=583.816 E(ELEC)=-20927.804 | | E(HARM)=0.000 E(CDIH)=20.936 E(NCS )=0.000 E(NOE )=100.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.685 E(kin)=54.114 temperature=3.098 | | Etotal =76.486 grad(E)=0.321 E(BOND)=61.547 E(ANGL)=50.219 | | E(DIHE)=12.287 E(IMPR)=6.755 E(VDW )=20.937 E(ELEC)=72.849 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=8.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3951.648 E(kin)=8704.253 temperature=498.314 | | Etotal =-12655.901 grad(E)=35.962 E(BOND)=3281.089 E(ANGL)=2637.306 | | E(DIHE)=1858.499 E(IMPR)=179.489 E(VDW )=735.913 E(ELEC)=-21468.748 | | E(HARM)=0.000 E(CDIH)=20.315 E(NCS )=0.000 E(NOE )=100.235 | | 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 600 steps ----------------------- | E(kin)+E(total)=678.835 E(kin)=82.512 temperature=4.724 | | Etotal =635.982 grad(E)=0.658 E(BOND)=91.924 E(ANGL)=114.345 | | E(DIHE)=28.367 E(IMPR)=15.413 E(VDW )=359.056 E(ELEC)=829.152 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=10.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3459.833 E(kin)=8663.944 temperature=496.006 | | Etotal =-12123.777 grad(E)=36.440 E(BOND)=3305.777 E(ANGL)=2689.431 | | E(DIHE)=1823.022 E(IMPR)=204.807 E(VDW )=693.962 E(ELEC)=-20963.182 | | E(HARM)=0.000 E(CDIH)=25.450 E(NCS )=0.000 E(NOE )=96.955 | | 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)=-3572.949 E(kin)=8725.216 temperature=499.514 | | Etotal =-12298.166 grad(E)=35.967 E(BOND)=3272.055 E(ANGL)=2671.605 | | E(DIHE)=1815.570 E(IMPR)=194.862 E(VDW )=618.576 E(ELEC)=-20997.007 | | E(HARM)=0.000 E(CDIH)=20.336 E(NCS )=0.000 E(NOE )=105.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.648 E(kin)=61.156 temperature=3.501 | | Etotal =84.192 grad(E)=0.232 E(BOND)=64.449 E(ANGL)=49.233 | | E(DIHE)=7.172 E(IMPR)=6.157 E(VDW )=30.079 E(ELEC)=51.094 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=12.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3922.518 E(kin)=8705.866 temperature=498.406 | | Etotal =-12628.383 grad(E)=35.963 E(BOND)=3280.394 E(ANGL)=2639.945 | | E(DIHE)=1855.197 E(IMPR)=180.671 E(VDW )=726.887 E(ELEC)=-21432.461 | | E(HARM)=0.000 E(CDIH)=20.317 E(NCS )=0.000 E(NOE )=100.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=660.119 E(kin)=81.261 temperature=4.652 | | Etotal =618.864 grad(E)=0.635 E(BOND)=90.141 E(ANGL)=111.081 | | E(DIHE)=29.624 E(IMPR)=15.459 E(VDW )=346.484 E(ELEC)=806.605 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=10.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3435.545 E(kin)=8754.062 temperature=501.165 | | Etotal =-12189.607 grad(E)=36.105 E(BOND)=3223.288 E(ANGL)=2680.914 | | E(DIHE)=1835.135 E(IMPR)=204.519 E(VDW )=612.129 E(ELEC)=-20860.320 | | E(HARM)=0.000 E(CDIH)=25.522 E(NCS )=0.000 E(NOE )=89.206 | | 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)=-3468.095 E(kin)=8731.257 temperature=499.860 | | Etotal =-12199.352 grad(E)=36.008 E(BOND)=3266.077 E(ANGL)=2683.002 | | E(DIHE)=1829.588 E(IMPR)=194.827 E(VDW )=623.851 E(ELEC)=-20915.720 | | E(HARM)=0.000 E(CDIH)=22.721 E(NCS )=0.000 E(NOE )=96.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.479 E(kin)=56.697 temperature=3.246 | | Etotal =62.834 grad(E)=0.194 E(BOND)=60.339 E(ANGL)=32.229 | | E(DIHE)=5.363 E(IMPR)=6.520 E(VDW )=58.281 E(ELEC)=56.054 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=7.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3890.059 E(kin)=8707.679 temperature=498.510 | | Etotal =-12597.738 grad(E)=35.966 E(BOND)=3279.372 E(ANGL)=2643.020 | | E(DIHE)=1853.368 E(IMPR)=181.682 E(VDW )=719.527 E(ELEC)=-21395.551 | | E(HARM)=0.000 E(CDIH)=20.489 E(NCS )=0.000 E(NOE )=100.354 | | 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 700 steps ----------------------- | E(kin)+E(total)=646.849 E(kin)=80.025 temperature=4.581 | | Etotal =606.734 grad(E)=0.614 E(BOND)=88.423 E(ANGL)=107.957 | | E(DIHE)=29.334 E(IMPR)=15.435 E(VDW )=335.296 E(ELEC)=788.717 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=10.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3588.452 E(kin)=8748.562 temperature=500.851 | | Etotal =-12337.015 grad(E)=35.932 E(BOND)=3226.574 E(ANGL)=2693.178 | | E(DIHE)=1817.816 E(IMPR)=181.081 E(VDW )=622.228 E(ELEC)=-20999.541 | | E(HARM)=0.000 E(CDIH)=23.353 E(NCS )=0.000 E(NOE )=98.296 | | 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)=-3487.078 E(kin)=8753.166 temperature=501.114 | | Etotal =-12240.244 grad(E)=35.992 E(BOND)=3253.271 E(ANGL)=2669.907 | | E(DIHE)=1817.312 E(IMPR)=196.133 E(VDW )=671.593 E(ELEC)=-20971.679 | | E(HARM)=0.000 E(CDIH)=19.703 E(NCS )=0.000 E(NOE )=103.518 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.681 E(kin)=46.426 temperature=2.658 | | Etotal =62.943 grad(E)=0.189 E(BOND)=56.547 E(ANGL)=36.898 | | E(DIHE)=13.521 E(IMPR)=8.599 E(VDW )=49.090 E(ELEC)=54.616 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=10.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3863.194 E(kin)=8710.712 temperature=498.684 | | Etotal =-12573.905 grad(E)=35.968 E(BOND)=3277.632 E(ANGL)=2644.813 | | E(DIHE)=1850.964 E(IMPR)=182.646 E(VDW )=716.332 E(ELEC)=-21367.292 | | E(HARM)=0.000 E(CDIH)=20.436 E(NCS )=0.000 E(NOE )=100.565 | | 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 750 steps ----------------------- | E(kin)+E(total)=633.005 E(kin)=79.054 temperature=4.526 | | Etotal =593.128 grad(E)=0.595 E(BOND)=86.908 E(ANGL)=104.945 | | E(DIHE)=29.936 E(IMPR)=15.501 E(VDW )=324.395 E(ELEC)=769.403 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=10.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3518.348 E(kin)=8775.337 temperature=502.383 | | Etotal =-12293.685 grad(E)=36.204 E(BOND)=3191.975 E(ANGL)=2692.053 | | E(DIHE)=1863.444 E(IMPR)=187.909 E(VDW )=654.422 E(ELEC)=-20997.066 | | E(HARM)=0.000 E(CDIH)=25.227 E(NCS )=0.000 E(NOE )=88.350 | | 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)=-3605.226 E(kin)=8726.518 temperature=499.589 | | Etotal =-12331.743 grad(E)=35.867 E(BOND)=3238.744 E(ANGL)=2649.419 | | E(DIHE)=1831.083 E(IMPR)=183.720 E(VDW )=658.819 E(ELEC)=-21001.157 | | E(HARM)=0.000 E(CDIH)=17.155 E(NCS )=0.000 E(NOE )=90.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.725 E(kin)=70.466 temperature=4.034 | | Etotal =76.168 grad(E)=0.169 E(BOND)=62.521 E(ANGL)=53.281 | | E(DIHE)=11.660 E(IMPR)=4.632 E(VDW )=26.544 E(ELEC)=43.098 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=7.597 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3847.071 E(kin)=8711.700 temperature=498.740 | | Etotal =-12558.770 grad(E)=35.961 E(BOND)=3275.201 E(ANGL)=2645.101 | | E(DIHE)=1849.722 E(IMPR)=182.713 E(VDW )=712.737 E(ELEC)=-21344.409 | | E(HARM)=0.000 E(CDIH)=20.231 E(NCS )=0.000 E(NOE )=99.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=616.153 E(kin)=78.638 temperature=4.502 | | Etotal =577.592 grad(E)=0.579 E(BOND)=86.103 E(ANGL)=102.488 | | E(DIHE)=29.527 E(IMPR)=15.055 E(VDW )=314.472 E(ELEC)=750.302 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=10.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3576.919 E(kin)=8662.249 temperature=495.909 | | Etotal =-12239.168 grad(E)=35.901 E(BOND)=3287.589 E(ANGL)=2637.316 | | E(DIHE)=1829.510 E(IMPR)=176.738 E(VDW )=694.377 E(ELEC)=-20990.134 | | E(HARM)=0.000 E(CDIH)=18.752 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)=-3598.078 E(kin)=8736.806 temperature=500.178 | | Etotal =-12334.884 grad(E)=35.893 E(BOND)=3254.351 E(ANGL)=2624.892 | | E(DIHE)=1835.554 E(IMPR)=183.248 E(VDW )=661.809 E(ELEC)=-21005.398 | | E(HARM)=0.000 E(CDIH)=18.833 E(NCS )=0.000 E(NOE )=91.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.070 E(kin)=53.217 temperature=3.047 | | Etotal =55.135 grad(E)=0.245 E(BOND)=61.121 E(ANGL)=31.737 | | E(DIHE)=12.546 E(IMPR)=8.290 E(VDW )=21.430 E(ELEC)=45.730 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=11.929 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3832.424 E(kin)=8713.176 temperature=498.825 | | Etotal =-12545.600 grad(E)=35.957 E(BOND)=3273.975 E(ANGL)=2643.912 | | E(DIHE)=1848.888 E(IMPR)=182.744 E(VDW )=709.741 E(ELEC)=-21324.467 | | E(HARM)=0.000 E(CDIH)=20.149 E(NCS )=0.000 E(NOE )=99.457 | | 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 850 steps ----------------------- | E(kin)+E(total)=600.665 E(kin)=77.599 temperature=4.443 | | Etotal =562.976 grad(E)=0.565 E(BOND)=84.980 E(ANGL)=99.839 | | E(DIHE)=28.999 E(IMPR)=14.744 E(VDW )=305.362 E(ELEC)=732.342 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=10.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3490.366 E(kin)=8766.129 temperature=501.856 | | Etotal =-12256.495 grad(E)=35.887 E(BOND)=3231.484 E(ANGL)=2669.990 | | E(DIHE)=1815.187 E(IMPR)=182.665 E(VDW )=600.711 E(ELEC)=-20855.995 | | E(HARM)=0.000 E(CDIH)=16.051 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3524.934 E(kin)=8725.328 temperature=499.520 | | Etotal =-12250.262 grad(E)=35.954 E(BOND)=3240.789 E(ANGL)=2661.055 | | E(DIHE)=1820.133 E(IMPR)=190.451 E(VDW )=589.721 E(ELEC)=-20870.466 | | E(HARM)=0.000 E(CDIH)=19.470 E(NCS )=0.000 E(NOE )=98.584 | | 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)=20.692 E(kin)=43.351 temperature=2.482 | | Etotal =45.219 grad(E)=0.189 E(BOND)=48.730 E(ANGL)=26.615 | | E(DIHE)=8.947 E(IMPR)=6.587 E(VDW )=42.301 E(ELEC)=46.915 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=9.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3815.341 E(kin)=8713.851 temperature=498.863 | | Etotal =-12529.193 grad(E)=35.957 E(BOND)=3272.131 E(ANGL)=2644.864 | | E(DIHE)=1847.291 E(IMPR)=183.173 E(VDW )=703.073 E(ELEC)=-21299.245 | | E(HARM)=0.000 E(CDIH)=20.111 E(NCS )=0.000 E(NOE )=99.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=587.995 E(kin)=76.153 temperature=4.360 | | Etotal =551.384 grad(E)=0.551 E(BOND)=83.726 E(ANGL)=97.308 | | E(DIHE)=29.018 E(IMPR)=14.520 E(VDW )=298.196 E(ELEC)=719.351 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=10.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3521.273 E(kin)=8787.102 temperature=503.057 | | Etotal =-12308.376 grad(E)=35.796 E(BOND)=3143.891 E(ANGL)=2629.402 | | E(DIHE)=1827.740 E(IMPR)=201.180 E(VDW )=634.292 E(ELEC)=-20856.826 | | E(HARM)=0.000 E(CDIH)=19.879 E(NCS )=0.000 E(NOE )=92.067 | | 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)=-3487.657 E(kin)=8739.009 temperature=500.304 | | Etotal =-12226.666 grad(E)=35.998 E(BOND)=3261.725 E(ANGL)=2656.169 | | E(DIHE)=1821.250 E(IMPR)=193.890 E(VDW )=627.310 E(ELEC)=-20900.614 | | E(HARM)=0.000 E(CDIH)=17.401 E(NCS )=0.000 E(NOE )=96.204 | | 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)=34.803 E(kin)=48.295 temperature=2.765 | | Etotal =56.611 grad(E)=0.140 E(BOND)=54.727 E(ANGL)=34.665 | | E(DIHE)=10.581 E(IMPR)=7.606 E(VDW )=32.037 E(ELEC)=36.888 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=6.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3798.095 E(kin)=8715.176 temperature=498.939 | | Etotal =-12513.270 grad(E)=35.959 E(BOND)=3271.583 E(ANGL)=2645.459 | | E(DIHE)=1845.920 E(IMPR)=183.737 E(VDW )=699.086 E(ELEC)=-21278.264 | | E(HARM)=0.000 E(CDIH)=19.969 E(NCS )=0.000 E(NOE )=99.240 | | 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 950 steps ----------------------- | E(kin)+E(total)=577.026 E(kin)=75.156 temperature=4.303 | | Etotal =541.068 grad(E)=0.537 E(BOND)=82.487 E(ANGL)=95.079 | | E(DIHE)=28.938 E(IMPR)=14.440 E(VDW )=290.828 E(ELEC)=705.851 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=10.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3513.588 E(kin)=8762.676 temperature=501.659 | | Etotal =-12276.264 grad(E)=35.967 E(BOND)=3182.599 E(ANGL)=2609.353 | | E(DIHE)=1825.072 E(IMPR)=174.629 E(VDW )=692.067 E(ELEC)=-20866.351 | | E(HARM)=0.000 E(CDIH)=8.909 E(NCS )=0.000 E(NOE )=97.459 | | 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)=-3528.915 E(kin)=8732.906 temperature=499.954 | | Etotal =-12261.821 grad(E)=35.939 E(BOND)=3246.888 E(ANGL)=2625.178 | | E(DIHE)=1813.585 E(IMPR)=192.279 E(VDW )=670.398 E(ELEC)=-20930.235 | | E(HARM)=0.000 E(CDIH)=19.284 E(NCS )=0.000 E(NOE )=100.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.966 E(kin)=36.591 temperature=2.095 | | Etotal =35.817 grad(E)=0.168 E(BOND)=43.456 E(ANGL)=26.695 | | E(DIHE)=12.761 E(IMPR)=6.623 E(VDW )=27.835 E(ELEC)=45.785 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=7.234 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3784.636 E(kin)=8716.062 temperature=498.990 | | Etotal =-12500.698 grad(E)=35.958 E(BOND)=3270.349 E(ANGL)=2644.445 | | E(DIHE)=1844.303 E(IMPR)=184.164 E(VDW )=697.652 E(ELEC)=-21260.863 | | E(HARM)=0.000 E(CDIH)=19.934 E(NCS )=0.000 E(NOE )=99.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=565.472 E(kin)=73.809 temperature=4.226 | | Etotal =530.268 grad(E)=0.525 E(BOND)=81.162 E(ANGL)=92.969 | | E(DIHE)=29.212 E(IMPR)=14.274 E(VDW )=283.602 E(ELEC)=692.223 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=10.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3571.001 E(kin)=8732.333 temperature=499.922 | | Etotal =-12303.335 grad(E)=35.746 E(BOND)=3186.289 E(ANGL)=2635.499 | | E(DIHE)=1835.874 E(IMPR)=182.904 E(VDW )=554.835 E(ELEC)=-20823.149 | | E(HARM)=0.000 E(CDIH)=13.301 E(NCS )=0.000 E(NOE )=111.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3539.671 E(kin)=8739.252 temperature=500.318 | | Etotal =-12278.923 grad(E)=35.850 E(BOND)=3240.234 E(ANGL)=2626.382 | | E(DIHE)=1822.601 E(IMPR)=185.396 E(VDW )=651.671 E(ELEC)=-20919.281 | | E(HARM)=0.000 E(CDIH)=17.349 E(NCS )=0.000 E(NOE )=96.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.156 E(kin)=34.052 temperature=1.949 | | Etotal =39.797 grad(E)=0.148 E(BOND)=46.317 E(ANGL)=25.578 | | E(DIHE)=10.029 E(IMPR)=7.301 E(VDW )=42.567 E(ELEC)=55.140 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=11.687 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3772.971 E(kin)=8717.166 temperature=499.053 | | Etotal =-12490.137 grad(E)=35.953 E(BOND)=3268.915 E(ANGL)=2643.585 | | E(DIHE)=1843.270 E(IMPR)=184.222 E(VDW )=695.462 E(ELEC)=-21244.597 | | E(HARM)=0.000 E(CDIH)=19.811 E(NCS )=0.000 E(NOE )=99.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=554.327 E(kin)=72.581 temperature=4.155 | | Etotal =519.712 grad(E)=0.514 E(BOND)=80.106 E(ANGL)=90.981 | | E(DIHE)=28.963 E(IMPR)=14.023 E(VDW )=277.096 E(ELEC)=679.552 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=10.653 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3509.940 E(kin)=8650.682 temperature=495.247 | | Etotal =-12160.622 grad(E)=36.191 E(BOND)=3291.316 E(ANGL)=2651.705 | | E(DIHE)=1824.474 E(IMPR)=189.151 E(VDW )=654.647 E(ELEC)=-20879.550 | | E(HARM)=0.000 E(CDIH)=15.252 E(NCS )=0.000 E(NOE )=92.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3548.681 E(kin)=8725.824 temperature=499.549 | | Etotal =-12274.505 grad(E)=35.877 E(BOND)=3236.937 E(ANGL)=2629.378 | | E(DIHE)=1821.100 E(IMPR)=188.028 E(VDW )=625.918 E(ELEC)=-20899.108 | | E(HARM)=0.000 E(CDIH)=16.566 E(NCS )=0.000 E(NOE )=106.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.106 E(kin)=50.480 temperature=2.890 | | Etotal =64.459 grad(E)=0.192 E(BOND)=42.835 E(ANGL)=35.798 | | E(DIHE)=6.591 E(IMPR)=6.798 E(VDW )=54.741 E(ELEC)=35.938 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=10.149 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3762.776 E(kin)=8717.560 temperature=499.076 | | Etotal =-12480.336 grad(E)=35.950 E(BOND)=3267.461 E(ANGL)=2642.939 | | E(DIHE)=1842.262 E(IMPR)=184.395 E(VDW )=692.301 E(ELEC)=-21228.893 | | E(HARM)=0.000 E(CDIH)=19.664 E(NCS )=0.000 E(NOE )=99.535 | | 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 1100 steps ----------------------- | E(kin)+E(total)=543.671 E(kin)=71.747 temperature=4.107 | | Etotal =509.931 grad(E)=0.504 E(BOND)=79.076 E(ANGL)=89.266 | | E(DIHE)=28.706 E(IMPR)=13.800 E(VDW )=271.363 E(ELEC)=667.861 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=10.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3447.305 E(kin)=8694.111 temperature=497.733 | | Etotal =-12141.416 grad(E)=36.339 E(BOND)=3278.638 E(ANGL)=2690.242 | | E(DIHE)=1810.807 E(IMPR)=192.735 E(VDW )=563.300 E(ELEC)=-20802.534 | | E(HARM)=0.000 E(CDIH)=22.346 E(NCS )=0.000 E(NOE )=103.051 | | 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)=-3449.680 E(kin)=8727.052 temperature=499.619 | | Etotal =-12176.732 grad(E)=35.951 E(BOND)=3242.412 E(ANGL)=2663.119 | | E(DIHE)=1827.575 E(IMPR)=188.315 E(VDW )=619.420 E(ELEC)=-20839.193 | | E(HARM)=0.000 E(CDIH)=17.053 E(NCS )=0.000 E(NOE )=104.568 | | 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)=31.653 E(kin)=45.677 temperature=2.615 | | Etotal =47.677 grad(E)=0.163 E(BOND)=58.360 E(ANGL)=41.259 | | E(DIHE)=10.181 E(IMPR)=6.728 E(VDW )=33.497 E(ELEC)=47.984 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=6.328 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3749.163 E(kin)=8717.973 temperature=499.099 | | Etotal =-12467.135 grad(E)=35.950 E(BOND)=3266.372 E(ANGL)=2643.817 | | E(DIHE)=1841.624 E(IMPR)=184.566 E(VDW )=689.132 E(ELEC)=-21211.950 | | E(HARM)=0.000 E(CDIH)=19.550 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 1150 steps ----------------------- | E(kin)+E(total)=535.582 E(kin)=70.840 temperature=4.056 | | Etotal =502.649 grad(E)=0.494 E(BOND)=78.456 E(ANGL)=87.823 | | E(DIHE)=28.314 E(IMPR)=13.593 E(VDW )=265.906 E(ELEC)=658.074 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=10.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3470.783 E(kin)=8750.901 temperature=500.985 | | Etotal =-12221.684 grad(E)=35.702 E(BOND)=3268.572 E(ANGL)=2672.021 | | E(DIHE)=1812.375 E(IMPR)=186.082 E(VDW )=624.709 E(ELEC)=-20883.708 | | E(HARM)=0.000 E(CDIH)=17.526 E(NCS )=0.000 E(NOE )=80.740 | | 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)=-3446.888 E(kin)=8737.168 temperature=500.198 | | Etotal =-12184.055 grad(E)=35.913 E(BOND)=3234.917 E(ANGL)=2663.098 | | E(DIHE)=1817.049 E(IMPR)=181.084 E(VDW )=657.367 E(ELEC)=-20852.098 | | E(HARM)=0.000 E(CDIH)=18.566 E(NCS )=0.000 E(NOE )=95.963 | | 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)=9.976 E(kin)=39.684 temperature=2.272 | | Etotal =40.210 grad(E)=0.191 E(BOND)=53.119 E(ANGL)=45.783 | | E(DIHE)=5.064 E(IMPR)=5.736 E(VDW )=28.967 E(ELEC)=35.865 | | E(HARM)=0.000 E(CDIH)=4.795 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 1200 steps ----------------------------- | E(kin)+E(total)=-3736.568 E(kin)=8718.772 temperature=499.145 | | Etotal =-12455.340 grad(E)=35.948 E(BOND)=3265.061 E(ANGL)=2644.620 | | E(DIHE)=1840.600 E(IMPR)=184.421 E(VDW )=687.809 E(ELEC)=-21196.956 | | E(HARM)=0.000 E(CDIH)=19.509 E(NCS )=0.000 E(NOE )=99.596 | | 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 1200 steps ----------------------- | E(kin)+E(total)=527.777 E(kin)=69.925 temperature=4.003 | | Etotal =495.375 grad(E)=0.485 E(BOND)=77.820 E(ANGL)=86.566 | | E(DIHE)=28.169 E(IMPR)=13.376 E(VDW )=260.452 E(ELEC)=648.260 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=10.540 | | 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 735806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3357.246 E(kin)=8741.137 temperature=500.426 | | Etotal =-12098.383 grad(E)=36.065 E(BOND)=3281.312 E(ANGL)=2628.247 | | E(DIHE)=1819.873 E(IMPR)=184.810 E(VDW )=541.812 E(ELEC)=-20665.518 | | E(HARM)=0.000 E(CDIH)=14.549 E(NCS )=0.000 E(NOE )=96.531 | | 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)=-3456.035 E(kin)=8720.468 temperature=499.242 | | Etotal =-12176.503 grad(E)=35.856 E(BOND)=3216.491 E(ANGL)=2675.062 | | E(DIHE)=1817.867 E(IMPR)=181.606 E(VDW )=548.303 E(ELEC)=-20726.650 | | E(HARM)=0.000 E(CDIH)=18.304 E(NCS )=0.000 E(NOE )=92.516 | | 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)=57.557 E(kin)=53.238 temperature=3.048 | | Etotal =80.255 grad(E)=0.164 E(BOND)=64.414 E(ANGL)=28.872 | | E(DIHE)=5.753 E(IMPR)=5.583 E(VDW )=44.578 E(ELEC)=80.698 | | E(HARM)=0.000 E(CDIH)=5.175 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3725.347 E(kin)=8718.840 temperature=499.149 | | Etotal =-12444.187 grad(E)=35.944 E(BOND)=3263.119 E(ANGL)=2645.838 | | E(DIHE)=1839.690 E(IMPR)=184.308 E(VDW )=682.228 E(ELEC)=-21178.144 | | E(HARM)=0.000 E(CDIH)=19.461 E(NCS )=0.000 E(NOE )=99.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=520.155 E(kin)=69.336 temperature=3.969 | | Etotal =488.696 grad(E)=0.477 E(BOND)=77.912 E(ANGL)=85.222 | | E(DIHE)=27.980 E(IMPR)=13.165 E(VDW )=256.805 E(ELEC)=642.017 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=10.497 | | 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 736057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3387.621 E(kin)=8761.573 temperature=501.595 | | Etotal =-12149.194 grad(E)=35.900 E(BOND)=3300.998 E(ANGL)=2559.749 | | E(DIHE)=1832.542 E(IMPR)=192.070 E(VDW )=612.894 E(ELEC)=-20768.762 | | E(HARM)=0.000 E(CDIH)=23.281 E(NCS )=0.000 E(NOE )=98.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3353.495 E(kin)=8738.313 temperature=500.264 | | Etotal =-12091.808 grad(E)=35.888 E(BOND)=3238.280 E(ANGL)=2647.018 | | E(DIHE)=1823.406 E(IMPR)=182.451 E(VDW )=582.492 E(ELEC)=-20684.452 | | E(HARM)=0.000 E(CDIH)=17.535 E(NCS )=0.000 E(NOE )=101.461 | | 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)=31.787 E(kin)=42.466 temperature=2.431 | | Etotal =52.160 grad(E)=0.169 E(BOND)=50.842 E(ANGL)=39.175 | | E(DIHE)=7.876 E(IMPR)=4.525 E(VDW )=43.509 E(ELEC)=38.714 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=8.248 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3711.045 E(kin)=8719.589 temperature=499.192 | | Etotal =-12430.634 grad(E)=35.942 E(BOND)=3262.163 E(ANGL)=2645.883 | | E(DIHE)=1839.064 E(IMPR)=184.237 E(VDW )=678.392 E(ELEC)=-21159.155 | | E(HARM)=0.000 E(CDIH)=19.387 E(NCS )=0.000 E(NOE )=99.395 | | 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 1300 steps ----------------------- | E(kin)+E(total)=515.080 E(kin)=68.600 temperature=3.927 | | Etotal =484.082 grad(E)=0.469 E(BOND)=77.195 E(ANGL)=83.920 | | E(DIHE)=27.658 E(IMPR)=12.945 E(VDW )=252.691 E(ELEC)=636.713 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=10.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3253.946 E(kin)=8824.147 temperature=505.178 | | Etotal =-12078.093 grad(E)=36.040 E(BOND)=3265.063 E(ANGL)=2663.348 | | E(DIHE)=1828.117 E(IMPR)=188.774 E(VDW )=560.689 E(ELEC)=-20691.298 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=95.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3332.883 E(kin)=8718.479 temperature=499.128 | | Etotal =-12051.362 grad(E)=35.910 E(BOND)=3232.405 E(ANGL)=2659.883 | | E(DIHE)=1821.848 E(IMPR)=186.338 E(VDW )=636.754 E(ELEC)=-20699.075 | | E(HARM)=0.000 E(CDIH)=17.894 E(NCS )=0.000 E(NOE )=92.590 | | 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)=48.055 E(kin)=57.279 temperature=3.279 | | Etotal =67.161 grad(E)=0.150 E(BOND)=55.129 E(ANGL)=57.474 | | E(DIHE)=9.201 E(IMPR)=7.913 E(VDW )=32.871 E(ELEC)=59.433 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=8.247 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3697.039 E(kin)=8719.548 temperature=499.190 | | Etotal =-12416.587 grad(E)=35.941 E(BOND)=3261.061 E(ANGL)=2646.402 | | E(DIHE)=1838.426 E(IMPR)=184.315 E(VDW )=676.850 E(ELEC)=-21142.115 | | E(HARM)=0.000 E(CDIH)=19.332 E(NCS )=0.000 E(NOE )=99.143 | | 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 1350 steps ----------------------- | E(kin)+E(total)=510.555 E(kin)=68.214 temperature=3.905 | | Etotal =480.576 grad(E)=0.461 E(BOND)=76.697 E(ANGL)=83.133 | | E(DIHE)=27.393 E(IMPR)=12.800 E(VDW )=248.173 E(ELEC)=630.927 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=10.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3451.919 E(kin)=8719.125 temperature=499.165 | | Etotal =-12171.044 grad(E)=35.555 E(BOND)=3269.754 E(ANGL)=2608.972 | | E(DIHE)=1814.692 E(IMPR)=195.246 E(VDW )=564.963 E(ELEC)=-20716.522 | | E(HARM)=0.000 E(CDIH)=13.403 E(NCS )=0.000 E(NOE )=78.448 | | 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)=-3412.849 E(kin)=8753.307 temperature=501.122 | | Etotal =-12166.156 grad(E)=35.850 E(BOND)=3210.493 E(ANGL)=2625.912 | | E(DIHE)=1810.105 E(IMPR)=186.856 E(VDW )=516.883 E(ELEC)=-20634.325 | | E(HARM)=0.000 E(CDIH)=17.890 E(NCS )=0.000 E(NOE )=100.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.151 E(kin)=61.347 temperature=3.512 | | Etotal =78.283 grad(E)=0.218 E(BOND)=53.872 E(ANGL)=44.195 | | E(DIHE)=12.299 E(IMPR)=4.708 E(VDW )=37.192 E(ELEC)=47.902 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=9.703 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3686.889 E(kin)=8720.754 temperature=499.259 | | Etotal =-12407.643 grad(E)=35.938 E(BOND)=3259.255 E(ANGL)=2645.670 | | E(DIHE)=1837.415 E(IMPR)=184.405 E(VDW )=671.137 E(ELEC)=-21123.980 | | E(HARM)=0.000 E(CDIH)=19.280 E(NCS )=0.000 E(NOE )=99.175 | | 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 1400 steps ----------------------- | E(kin)+E(total)=504.316 E(kin)=68.269 temperature=3.908 | | Etotal =474.430 grad(E)=0.455 E(BOND)=76.577 E(ANGL)=82.149 | | E(DIHE)=27.506 E(IMPR)=12.610 E(VDW )=245.603 E(ELEC)=626.749 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=10.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3408.666 E(kin)=8818.047 temperature=504.829 | | Etotal =-12226.712 grad(E)=35.699 E(BOND)=3187.911 E(ANGL)=2635.207 | | E(DIHE)=1788.896 E(IMPR)=211.272 E(VDW )=597.381 E(ELEC)=-20742.951 | | E(HARM)=0.000 E(CDIH)=14.889 E(NCS )=0.000 E(NOE )=80.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3432.387 E(kin)=8731.720 temperature=499.886 | | Etotal =-12164.108 grad(E)=35.933 E(BOND)=3223.655 E(ANGL)=2629.023 | | E(DIHE)=1798.891 E(IMPR)=194.896 E(VDW )=599.040 E(ELEC)=-20725.721 | | E(HARM)=0.000 E(CDIH)=18.135 E(NCS )=0.000 E(NOE )=97.973 | | 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)=17.573 E(kin)=45.904 temperature=2.628 | | Etotal =45.883 grad(E)=0.166 E(BOND)=53.511 E(ANGL)=33.093 | | E(DIHE)=10.668 E(IMPR)=5.858 E(VDW )=22.643 E(ELEC)=49.850 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=7.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3678.113 E(kin)=8721.132 temperature=499.280 | | Etotal =-12399.245 grad(E)=35.938 E(BOND)=3258.027 E(ANGL)=2645.096 | | E(DIHE)=1836.087 E(IMPR)=184.767 E(VDW )=668.651 E(ELEC)=-21110.247 | | E(HARM)=0.000 E(CDIH)=19.241 E(NCS )=0.000 E(NOE )=99.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=497.727 E(kin)=67.651 temperature=3.873 | | Etotal =468.369 grad(E)=0.448 E(BOND)=76.176 E(ANGL)=81.011 | | E(DIHE)=27.997 E(IMPR)=12.584 E(VDW )=241.726 E(ELEC)=620.190 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=10.338 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3391.862 E(kin)=8670.779 temperature=496.398 | | Etotal =-12062.641 grad(E)=36.387 E(BOND)=3338.054 E(ANGL)=2632.155 | | E(DIHE)=1798.807 E(IMPR)=187.405 E(VDW )=508.899 E(ELEC)=-20630.707 | | E(HARM)=0.000 E(CDIH)=22.471 E(NCS )=0.000 E(NOE )=80.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3412.594 E(kin)=8730.953 temperature=499.842 | | Etotal =-12143.547 grad(E)=35.895 E(BOND)=3226.562 E(ANGL)=2612.571 | | E(DIHE)=1805.559 E(IMPR)=188.415 E(VDW )=554.820 E(ELEC)=-20645.191 | | E(HARM)=0.000 E(CDIH)=18.534 E(NCS )=0.000 E(NOE )=95.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.100 E(kin)=45.860 temperature=2.625 | | Etotal =54.447 grad(E)=0.250 E(BOND)=46.607 E(ANGL)=25.921 | | E(DIHE)=7.790 E(IMPR)=7.735 E(VDW )=34.236 E(ELEC)=27.509 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=10.656 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3669.262 E(kin)=8721.459 temperature=499.299 | | Etotal =-12390.722 grad(E)=35.936 E(BOND)=3256.979 E(ANGL)=2644.012 | | E(DIHE)=1835.069 E(IMPR)=184.889 E(VDW )=664.857 E(ELEC)=-21094.745 | | E(HARM)=0.000 E(CDIH)=19.217 E(NCS )=0.000 E(NOE )=99.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=491.710 E(kin)=67.062 temperature=3.839 | | Etotal =462.885 grad(E)=0.443 E(BOND)=75.589 E(ANGL)=80.003 | | E(DIHE)=28.103 E(IMPR)=12.470 E(VDW )=238.622 E(ELEC)=615.474 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=10.373 | | 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 737571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3367.220 E(kin)=8732.084 temperature=499.907 | | Etotal =-12099.304 grad(E)=35.966 E(BOND)=3221.083 E(ANGL)=2626.745 | | E(DIHE)=1808.981 E(IMPR)=204.332 E(VDW )=489.993 E(ELEC)=-20556.090 | | E(HARM)=0.000 E(CDIH)=16.439 E(NCS )=0.000 E(NOE )=89.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3349.993 E(kin)=8730.706 temperature=499.828 | | Etotal =-12080.699 grad(E)=35.949 E(BOND)=3227.703 E(ANGL)=2626.615 | | E(DIHE)=1801.756 E(IMPR)=198.324 E(VDW )=487.656 E(ELEC)=-20536.607 | | E(HARM)=0.000 E(CDIH)=16.827 E(NCS )=0.000 E(NOE )=97.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.172 E(kin)=51.243 temperature=2.934 | | Etotal =60.760 grad(E)=0.235 E(BOND)=63.804 E(ANGL)=36.453 | | E(DIHE)=8.114 E(IMPR)=8.599 E(VDW )=20.486 E(ELEC)=45.597 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=7.826 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3658.963 E(kin)=8721.758 temperature=499.316 | | Etotal =-12380.721 grad(E)=35.937 E(BOND)=3256.034 E(ANGL)=2643.450 | | E(DIHE)=1833.994 E(IMPR)=185.322 E(VDW )=659.140 E(ELEC)=-21076.741 | | E(HARM)=0.000 E(CDIH)=19.140 E(NCS )=0.000 E(NOE )=98.938 | | 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 1550 steps ----------------------- | E(kin)+E(total)=487.045 E(kin)=66.630 temperature=3.815 | | Etotal =458.771 grad(E)=0.438 E(BOND)=75.415 E(ANGL)=79.034 | | E(DIHE)=28.303 E(IMPR)=12.590 E(VDW )=236.849 E(ELEC)=613.499 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=10.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3359.109 E(kin)=8685.739 temperature=497.254 | | Etotal =-12044.848 grad(E)=35.951 E(BOND)=3229.100 E(ANGL)=2587.743 | | E(DIHE)=1810.044 E(IMPR)=182.174 E(VDW )=569.672 E(ELEC)=-20537.026 | | E(HARM)=0.000 E(CDIH)=19.281 E(NCS )=0.000 E(NOE )=94.163 | | 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)=-3325.192 E(kin)=8731.339 temperature=499.865 | | Etotal =-12056.531 grad(E)=35.975 E(BOND)=3236.116 E(ANGL)=2613.389 | | E(DIHE)=1792.514 E(IMPR)=186.395 E(VDW )=563.750 E(ELEC)=-20564.606 | | E(HARM)=0.000 E(CDIH)=17.773 E(NCS )=0.000 E(NOE )=98.137 | | 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)=29.621 E(kin)=54.064 temperature=3.095 | | Etotal =56.609 grad(E)=0.222 E(BOND)=60.630 E(ANGL)=33.632 | | E(DIHE)=9.547 E(IMPR)=6.823 E(VDW )=29.402 E(ELEC)=49.660 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=7.556 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3648.533 E(kin)=8722.057 temperature=499.333 | | Etotal =-12370.590 grad(E)=35.938 E(BOND)=3255.412 E(ANGL)=2642.511 | | E(DIHE)=1832.698 E(IMPR)=185.356 E(VDW )=656.160 E(ELEC)=-21060.736 | | E(HARM)=0.000 E(CDIH)=19.097 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 1600 steps ----------------------- | E(kin)+E(total)=482.908 E(kin)=66.294 temperature=3.795 | | Etotal =455.165 grad(E)=0.433 E(BOND)=75.077 E(ANGL)=78.191 | | E(DIHE)=28.826 E(IMPR)=12.452 E(VDW )=233.767 E(ELEC)=610.439 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=10.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3301.569 E(kin)=8736.674 temperature=500.170 | | Etotal =-12038.243 grad(E)=36.053 E(BOND)=3214.886 E(ANGL)=2526.414 | | E(DIHE)=1836.928 E(IMPR)=174.086 E(VDW )=570.238 E(ELEC)=-20470.265 | | E(HARM)=0.000 E(CDIH)=27.703 E(NCS )=0.000 E(NOE )=81.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3329.022 E(kin)=8728.143 temperature=499.682 | | Etotal =-12057.165 grad(E)=35.972 E(BOND)=3230.488 E(ANGL)=2584.557 | | E(DIHE)=1823.851 E(IMPR)=187.018 E(VDW )=561.186 E(ELEC)=-20555.172 | | E(HARM)=0.000 E(CDIH)=19.786 E(NCS )=0.000 E(NOE )=91.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.912 E(kin)=46.970 temperature=2.689 | | Etotal =51.522 grad(E)=0.193 E(BOND)=53.734 E(ANGL)=45.282 | | E(DIHE)=7.980 E(IMPR)=9.849 E(VDW )=22.455 E(ELEC)=42.116 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=9.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3638.851 E(kin)=8722.241 temperature=499.344 | | Etotal =-12361.092 grad(E)=35.939 E(BOND)=3254.657 E(ANGL)=2640.755 | | E(DIHE)=1832.430 E(IMPR)=185.406 E(VDW )=653.282 E(ELEC)=-21045.416 | | E(HARM)=0.000 E(CDIH)=19.118 E(NCS )=0.000 E(NOE )=98.677 | | 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 1650 steps ----------------------- | E(kin)+E(total)=478.703 E(kin)=65.801 temperature=3.767 | | Etotal =451.513 grad(E)=0.427 E(BOND)=74.643 E(ANGL)=78.035 | | E(DIHE)=28.460 E(IMPR)=12.384 E(VDW )=230.806 E(ELEC)=607.378 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=10.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3332.782 E(kin)=8774.440 temperature=502.332 | | Etotal =-12107.222 grad(E)=35.706 E(BOND)=3160.347 E(ANGL)=2569.221 | | E(DIHE)=1800.082 E(IMPR)=174.817 E(VDW )=455.358 E(ELEC)=-20381.635 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=99.704 | | 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)=-3321.126 E(kin)=8736.891 temperature=500.182 | | Etotal =-12058.017 grad(E)=36.047 E(BOND)=3227.768 E(ANGL)=2587.178 | | E(DIHE)=1811.416 E(IMPR)=178.716 E(VDW )=474.277 E(ELEC)=-20453.615 | | E(HARM)=0.000 E(CDIH)=21.649 E(NCS )=0.000 E(NOE )=94.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.767 E(kin)=42.868 temperature=2.454 | | Etotal =46.723 grad(E)=0.278 E(BOND)=53.251 E(ANGL)=32.511 | | E(DIHE)=11.991 E(IMPR)=7.776 E(VDW )=34.951 E(ELEC)=61.150 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=4.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3629.506 E(kin)=8722.672 temperature=499.368 | | Etotal =-12352.178 grad(E)=35.942 E(BOND)=3253.866 E(ANGL)=2639.179 | | E(DIHE)=1831.812 E(IMPR)=185.209 E(VDW )=648.017 E(ELEC)=-21028.010 | | E(HARM)=0.000 E(CDIH)=19.193 E(NCS )=0.000 E(NOE )=98.557 | | 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 1700 steps ----------------------- | E(kin)+E(total)=474.667 E(kin)=65.288 temperature=3.738 | | Etotal =447.833 grad(E)=0.424 E(BOND)=74.241 E(ANGL)=77.610 | | E(DIHE)=28.337 E(IMPR)=12.325 E(VDW )=229.467 E(ELEC)=606.767 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=10.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3323.490 E(kin)=8823.955 temperature=505.167 | | Etotal =-12147.444 grad(E)=35.567 E(BOND)=3105.490 E(ANGL)=2569.180 | | E(DIHE)=1807.297 E(IMPR)=185.071 E(VDW )=589.871 E(ELEC)=-20511.867 | | E(HARM)=0.000 E(CDIH)=12.410 E(NCS )=0.000 E(NOE )=95.103 | | 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)=-3325.758 E(kin)=8734.781 temperature=500.062 | | Etotal =-12060.539 grad(E)=35.988 E(BOND)=3232.045 E(ANGL)=2602.783 | | E(DIHE)=1817.641 E(IMPR)=191.288 E(VDW )=499.130 E(ELEC)=-20522.250 | | E(HARM)=0.000 E(CDIH)=18.848 E(NCS )=0.000 E(NOE )=99.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.809 E(kin)=39.308 temperature=2.250 | | Etotal =42.202 grad(E)=0.190 E(BOND)=61.499 E(ANGL)=31.418 | | E(DIHE)=6.557 E(IMPR)=4.870 E(VDW )=42.958 E(ELEC)=48.515 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=9.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3620.828 E(kin)=8723.018 temperature=499.388 | | Etotal =-12343.846 grad(E)=35.943 E(BOND)=3253.242 E(ANGL)=2638.139 | | E(DIHE)=1831.407 E(IMPR)=185.383 E(VDW )=643.763 E(ELEC)=-21013.560 | | E(HARM)=0.000 E(CDIH)=19.183 E(NCS )=0.000 E(NOE )=98.597 | | 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 1750 steps ----------------------- | E(kin)+E(total)=470.577 E(kin)=64.722 temperature=3.705 | | Etotal =444.112 grad(E)=0.419 E(BOND)=73.997 E(ANGL)=76.917 | | E(DIHE)=28.051 E(IMPR)=12.218 E(VDW )=227.637 E(ELEC)=603.998 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=10.190 | | 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 736477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3337.314 E(kin)=8700.189 temperature=498.081 | | Etotal =-12037.503 grad(E)=35.846 E(BOND)=3253.627 E(ANGL)=2561.550 | | E(DIHE)=1805.992 E(IMPR)=198.586 E(VDW )=536.086 E(ELEC)=-20521.112 | | E(HARM)=0.000 E(CDIH)=13.663 E(NCS )=0.000 E(NOE )=114.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3337.264 E(kin)=8733.238 temperature=499.973 | | Etotal =-12070.502 grad(E)=35.896 E(BOND)=3212.902 E(ANGL)=2606.736 | | E(DIHE)=1797.232 E(IMPR)=193.648 E(VDW )=547.458 E(ELEC)=-20539.575 | | E(HARM)=0.000 E(CDIH)=18.323 E(NCS )=0.000 E(NOE )=92.776 | | 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)=8.363 E(kin)=40.580 temperature=2.323 | | Etotal =39.047 grad(E)=0.180 E(BOND)=55.438 E(ANGL)=38.295 | | E(DIHE)=11.321 E(IMPR)=7.171 E(VDW )=26.891 E(ELEC)=52.560 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=7.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3612.951 E(kin)=8723.302 temperature=499.404 | | Etotal =-12336.253 grad(E)=35.942 E(BOND)=3252.122 E(ANGL)=2637.267 | | E(DIHE)=1830.458 E(IMPR)=185.613 E(VDW )=641.088 E(ELEC)=-21000.394 | | E(HARM)=0.000 E(CDIH)=19.159 E(NCS )=0.000 E(NOE )=98.436 | | 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)=466.331 E(kin)=64.196 temperature=3.675 | | Etotal =440.247 grad(E)=0.415 E(BOND)=73.843 E(ANGL)=76.284 | | E(DIHE)=28.286 E(IMPR)=12.182 E(VDW )=225.055 E(ELEC)=600.686 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=10.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3331.875 E(kin)=8716.041 temperature=498.989 | | Etotal =-12047.916 grad(E)=35.676 E(BOND)=3232.846 E(ANGL)=2658.262 | | E(DIHE)=1798.420 E(IMPR)=206.686 E(VDW )=498.780 E(ELEC)=-20549.535 | | E(HARM)=0.000 E(CDIH)=12.304 E(NCS )=0.000 E(NOE )=94.321 | | 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)=-3351.088 E(kin)=8732.345 temperature=499.922 | | Etotal =-12083.432 grad(E)=35.855 E(BOND)=3206.072 E(ANGL)=2620.834 | | E(DIHE)=1806.151 E(IMPR)=198.146 E(VDW )=521.548 E(ELEC)=-20554.580 | | E(HARM)=0.000 E(CDIH)=17.409 E(NCS )=0.000 E(NOE )=100.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.302 E(kin)=48.728 temperature=2.790 | | Etotal =49.583 grad(E)=0.230 E(BOND)=55.245 E(ANGL)=54.071 | | E(DIHE)=6.964 E(IMPR)=8.121 E(VDW )=12.721 E(ELEC)=44.370 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=8.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3605.873 E(kin)=8723.546 temperature=499.418 | | Etotal =-12329.420 grad(E)=35.940 E(BOND)=3250.877 E(ANGL)=2636.823 | | E(DIHE)=1829.801 E(IMPR)=185.951 E(VDW )=637.857 E(ELEC)=-20988.345 | | E(HARM)=0.000 E(CDIH)=19.112 E(NCS )=0.000 E(NOE )=98.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=461.950 E(kin)=63.844 temperature=3.655 | | Etotal =436.264 grad(E)=0.411 E(BOND)=73.781 E(ANGL)=75.816 | | E(DIHE)=28.202 E(IMPR)=12.260 E(VDW )=222.847 E(ELEC)=596.952 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=10.119 | | 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 734115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3437.025 E(kin)=8746.465 temperature=500.731 | | Etotal =-12183.490 grad(E)=35.421 E(BOND)=3127.380 E(ANGL)=2558.112 | | E(DIHE)=1811.134 E(IMPR)=182.643 E(VDW )=419.667 E(ELEC)=-20403.388 | | E(HARM)=0.000 E(CDIH)=22.742 E(NCS )=0.000 E(NOE )=98.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3419.082 E(kin)=8747.335 temperature=500.780 | | Etotal =-12166.418 grad(E)=35.802 E(BOND)=3186.614 E(ANGL)=2571.323 | | E(DIHE)=1797.361 E(IMPR)=196.434 E(VDW )=505.013 E(ELEC)=-20542.321 | | E(HARM)=0.000 E(CDIH)=17.453 E(NCS )=0.000 E(NOE )=101.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.048 E(kin)=53.213 temperature=3.046 | | Etotal =58.622 grad(E)=0.327 E(BOND)=49.804 E(ANGL)=53.212 | | E(DIHE)=7.365 E(IMPR)=6.089 E(VDW )=44.125 E(ELEC)=76.286 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=7.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3600.958 E(kin)=8724.172 temperature=499.454 | | Etotal =-12325.130 grad(E)=35.936 E(BOND)=3249.186 E(ANGL)=2635.099 | | E(DIHE)=1828.947 E(IMPR)=186.227 E(VDW )=634.361 E(ELEC)=-20976.607 | | E(HARM)=0.000 E(CDIH)=19.068 E(NCS )=0.000 E(NOE )=98.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=456.869 E(kin)=63.701 temperature=3.647 | | Etotal =431.380 grad(E)=0.410 E(BOND)=73.969 E(ANGL)=76.035 | | E(DIHE)=28.334 E(IMPR)=12.253 E(VDW )=221.037 E(ELEC)=593.485 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=10.079 | | 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 733384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3462.918 E(kin)=8689.684 temperature=497.480 | | Etotal =-12152.602 grad(E)=35.994 E(BOND)=3151.864 E(ANGL)=2627.598 | | E(DIHE)=1805.875 E(IMPR)=180.200 E(VDW )=520.508 E(ELEC)=-20551.524 | | E(HARM)=0.000 E(CDIH)=17.922 E(NCS )=0.000 E(NOE )=94.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3367.010 E(kin)=8738.005 temperature=500.246 | | Etotal =-12105.015 grad(E)=35.865 E(BOND)=3193.260 E(ANGL)=2620.299 | | E(DIHE)=1805.660 E(IMPR)=186.574 E(VDW )=440.268 E(ELEC)=-20458.113 | | E(HARM)=0.000 E(CDIH)=17.450 E(NCS )=0.000 E(NOE )=89.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.035 E(kin)=65.604 temperature=3.756 | | Etotal =82.551 grad(E)=0.403 E(BOND)=52.703 E(ANGL)=50.501 | | E(DIHE)=7.961 E(IMPR)=8.745 E(VDW )=58.381 E(ELEC)=98.489 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=6.798 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3594.959 E(kin)=8724.527 temperature=499.475 | | Etotal =-12319.486 grad(E)=35.934 E(BOND)=3247.752 E(ANGL)=2634.720 | | E(DIHE)=1828.350 E(IMPR)=186.236 E(VDW )=629.384 E(ELEC)=-20963.313 | | E(HARM)=0.000 E(CDIH)=19.026 E(NCS )=0.000 E(NOE )=98.358 | | 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 1950 steps ----------------------- | E(kin)+E(total)=452.547 E(kin)=63.788 temperature=3.652 | | Etotal =427.437 grad(E)=0.410 E(BOND)=74.030 E(ANGL)=75.524 | | E(DIHE)=28.238 E(IMPR)=12.176 E(VDW )=220.530 E(ELEC)=591.742 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=10.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3349.827 E(kin)=8615.211 temperature=493.216 | | Etotal =-11965.038 grad(E)=36.273 E(BOND)=3244.029 E(ANGL)=2635.557 | | E(DIHE)=1820.285 E(IMPR)=184.178 E(VDW )=492.175 E(ELEC)=-20452.408 | | E(HARM)=0.000 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=95.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3404.524 E(kin)=8719.110 temperature=499.164 | | Etotal =-12123.634 grad(E)=35.793 E(BOND)=3177.924 E(ANGL)=2589.114 | | E(DIHE)=1798.282 E(IMPR)=184.437 E(VDW )=504.689 E(ELEC)=-20488.633 | | E(HARM)=0.000 E(CDIH)=17.180 E(NCS )=0.000 E(NOE )=93.373 | | 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)=40.735 E(kin)=61.577 temperature=3.525 | | Etotal =73.605 grad(E)=0.372 E(BOND)=41.912 E(ANGL)=43.653 | | E(DIHE)=11.217 E(IMPR)=8.031 E(VDW )=42.401 E(ELEC)=87.137 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=7.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3590.198 E(kin)=8724.392 temperature=499.467 | | Etotal =-12314.590 grad(E)=35.931 E(BOND)=3246.006 E(ANGL)=2633.579 | | E(DIHE)=1827.598 E(IMPR)=186.191 E(VDW )=626.267 E(ELEC)=-20951.446 | | E(HARM)=0.000 E(CDIH)=18.980 E(NCS )=0.000 E(NOE )=98.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=447.889 E(kin)=63.740 temperature=3.649 | | Etotal =423.327 grad(E)=0.409 E(BOND)=74.204 E(ANGL)=75.230 | | E(DIHE)=28.331 E(IMPR)=12.093 E(VDW )=218.727 E(ELEC)=589.140 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=10.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.00736 -0.03279 0.01834 ang. mom. [amu A/ps] :-270875.17357-200358.22907-117106.12677 kin. ener. [Kcal/mol] : 0.51323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 732742 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)=-312.808 E(kin)=8783.837 temperature=502.870 | | Etotal =-9096.645 grad(E)=46.266 E(BOND)=4761.989 E(ANGL)=2698.796 | | E(DIHE)=3033.808 E(IMPR)=257.849 E(VDW )=492.175 E(ELEC)=-20452.408 | | E(HARM)=0.000 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=95.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2020.569 E(kin)=8622.899 temperature=493.656 | | Etotal =-10643.468 grad(E)=40.349 E(BOND)=3425.121 E(ANGL)=2578.569 | | E(DIHE)=2927.836 E(IMPR)=241.496 E(VDW )=550.058 E(ELEC)=-20486.127 | | E(HARM)=0.000 E(CDIH)=26.650 E(NCS )=0.000 E(NOE )=92.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1654.294 E(kin)=8928.364 temperature=511.144 | | Etotal =-10582.658 grad(E)=40.235 E(BOND)=3456.560 E(ANGL)=2586.030 | | E(DIHE)=2924.686 E(IMPR)=242.487 E(VDW )=510.737 E(ELEC)=-20426.796 | | E(HARM)=0.000 E(CDIH)=20.318 E(NCS )=0.000 E(NOE )=103.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=406.660 E(kin)=295.528 temperature=16.919 | | Etotal =250.292 grad(E)=1.326 E(BOND)=156.343 E(ANGL)=94.282 | | E(DIHE)=31.429 E(IMPR)=6.669 E(VDW )=23.715 E(ELEC)=81.710 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2090.876 E(kin)=8816.918 temperature=504.764 | | Etotal =-10907.794 grad(E)=39.366 E(BOND)=3364.967 E(ANGL)=2448.054 | | E(DIHE)=2873.683 E(IMPR)=210.893 E(VDW )=542.582 E(ELEC)=-20503.761 | | E(HARM)=0.000 E(CDIH)=24.992 E(NCS )=0.000 E(NOE )=130.796 | | 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)=-2038.857 E(kin)=8745.629 temperature=500.683 | | Etotal =-10784.486 grad(E)=39.820 E(BOND)=3376.995 E(ANGL)=2565.657 | | E(DIHE)=2882.148 E(IMPR)=231.168 E(VDW )=549.976 E(ELEC)=-20519.433 | | E(HARM)=0.000 E(CDIH)=22.199 E(NCS )=0.000 E(NOE )=106.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.481 E(kin)=77.777 temperature=4.453 | | Etotal =81.736 grad(E)=0.421 E(BOND)=61.192 E(ANGL)=64.305 | | E(DIHE)=21.364 E(IMPR)=9.335 E(VDW )=15.388 E(ELEC)=27.120 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=24.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1846.576 E(kin)=8836.996 temperature=505.913 | | Etotal =-10683.572 grad(E)=40.027 E(BOND)=3416.778 E(ANGL)=2575.844 | | E(DIHE)=2903.417 E(IMPR)=236.827 E(VDW )=530.357 E(ELEC)=-20473.115 | | E(HARM)=0.000 E(CDIH)=21.259 E(NCS )=0.000 E(NOE )=105.062 | | 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 100 steps ----------------------- | E(kin)+E(total)=346.250 E(kin)=234.608 temperature=13.431 | | Etotal =211.771 grad(E)=1.006 E(BOND)=125.205 E(ANGL)=81.338 | | E(DIHE)=34.270 E(IMPR)=9.892 E(VDW )=28.010 E(ELEC)=76.495 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=17.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2049.981 E(kin)=8868.999 temperature=507.746 | | Etotal =-10918.980 grad(E)=39.319 E(BOND)=3304.790 E(ANGL)=2451.451 | | E(DIHE)=2887.756 E(IMPR)=236.623 E(VDW )=371.021 E(ELEC)=-20303.543 | | E(HARM)=0.000 E(CDIH)=20.679 E(NCS )=0.000 E(NOE )=112.243 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2093.214 E(kin)=8730.762 temperature=499.832 | | Etotal =-10823.976 grad(E)=39.648 E(BOND)=3348.468 E(ANGL)=2518.192 | | E(DIHE)=2874.775 E(IMPR)=222.497 E(VDW )=552.905 E(ELEC)=-20466.985 | | E(HARM)=0.000 E(CDIH)=21.606 E(NCS )=0.000 E(NOE )=104.566 | | 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)=42.267 E(kin)=78.949 temperature=4.520 | | Etotal =89.728 grad(E)=0.468 E(BOND)=66.610 E(ANGL)=51.965 | | E(DIHE)=11.530 E(IMPR)=7.647 E(VDW )=84.450 E(ELEC)=91.086 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=11.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1928.788 E(kin)=8801.585 temperature=503.886 | | Etotal =-10730.373 grad(E)=39.901 E(BOND)=3394.008 E(ANGL)=2556.626 | | E(DIHE)=2893.870 E(IMPR)=232.050 E(VDW )=537.873 E(ELEC)=-20471.072 | | E(HARM)=0.000 E(CDIH)=21.374 E(NCS )=0.000 E(NOE )=104.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=306.659 E(kin)=203.174 temperature=11.632 | | Etotal =192.256 grad(E)=0.883 E(BOND)=113.872 E(ANGL)=77.777 | | E(DIHE)=31.774 E(IMPR)=11.417 E(VDW )=54.894 E(ELEC)=81.700 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=16.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2022.597 E(kin)=8705.628 temperature=498.393 | | Etotal =-10728.224 grad(E)=39.857 E(BOND)=3392.507 E(ANGL)=2571.883 | | E(DIHE)=2869.012 E(IMPR)=221.022 E(VDW )=540.495 E(ELEC)=-20439.083 | | E(HARM)=0.000 E(CDIH)=31.783 E(NCS )=0.000 E(NOE )=84.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2034.620 E(kin)=8728.131 temperature=499.681 | | Etotal =-10762.750 grad(E)=39.588 E(BOND)=3343.441 E(ANGL)=2560.710 | | E(DIHE)=2867.757 E(IMPR)=222.202 E(VDW )=452.110 E(ELEC)=-20337.112 | | E(HARM)=0.000 E(CDIH)=20.694 E(NCS )=0.000 E(NOE )=107.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.288 E(kin)=57.349 temperature=3.283 | | Etotal =62.391 grad(E)=0.267 E(BOND)=56.396 E(ANGL)=43.100 | | E(DIHE)=13.377 E(IMPR)=8.153 E(VDW )=41.285 E(ELEC)=32.684 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=11.107 | | 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)=-1955.246 E(kin)=8783.221 temperature=502.835 | | Etotal =-10738.468 grad(E)=39.823 E(BOND)=3381.366 E(ANGL)=2557.647 | | E(DIHE)=2887.341 E(IMPR)=229.588 E(VDW )=516.432 E(ELEC)=-20437.582 | | E(HARM)=0.000 E(CDIH)=21.204 E(NCS )=0.000 E(NOE )=105.535 | | 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 200 steps ----------------------- | E(kin)+E(total)=270.013 E(kin)=181.090 temperature=10.367 | | Etotal =169.975 grad(E)=0.788 E(BOND)=104.879 E(ANGL)=70.743 | | E(DIHE)=30.492 E(IMPR)=11.514 E(VDW )=63.759 E(ELEC)=92.940 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=14.988 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.05041 0.01542 -0.00143 ang. mom. [amu A/ps] : 179920.34126-100299.66041 -94578.94311 kin. ener. [Kcal/mol] : 0.97377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2453.184 E(kin)=8196.478 temperature=469.244 | | Etotal =-10649.662 grad(E)=39.167 E(BOND)=3318.732 E(ANGL)=2635.812 | | E(DIHE)=2869.012 E(IMPR)=309.431 E(VDW )=540.495 E(ELEC)=-20439.083 | | E(HARM)=0.000 E(CDIH)=31.783 E(NCS )=0.000 E(NOE )=84.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2965.870 E(kin)=8270.640 temperature=473.490 | | Etotal =-11236.510 grad(E)=37.111 E(BOND)=2972.774 E(ANGL)=2406.517 | | E(DIHE)=2878.664 E(IMPR)=264.730 E(VDW )=584.984 E(ELEC)=-20440.492 | | E(HARM)=0.000 E(CDIH)=15.524 E(NCS )=0.000 E(NOE )=80.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2860.072 E(kin)=8358.568 temperature=478.524 | | Etotal =-11218.640 grad(E)=36.752 E(BOND)=3021.489 E(ANGL)=2378.183 | | E(DIHE)=2868.942 E(IMPR)=278.528 E(VDW )=608.118 E(ELEC)=-20493.227 | | E(HARM)=0.000 E(CDIH)=17.992 E(NCS )=0.000 E(NOE )=101.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.383 E(kin)=115.169 temperature=6.593 | | Etotal =106.260 grad(E)=0.671 E(BOND)=65.768 E(ANGL)=59.412 | | E(DIHE)=8.162 E(IMPR)=12.662 E(VDW )=34.080 E(ELEC)=52.018 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=12.395 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2899.724 E(kin)=8275.106 temperature=473.745 | | Etotal =-11174.830 grad(E)=36.972 E(BOND)=2985.505 E(ANGL)=2346.269 | | E(DIHE)=2865.713 E(IMPR)=255.612 E(VDW )=487.417 E(ELEC)=-20251.419 | | E(HARM)=0.000 E(CDIH)=24.393 E(NCS )=0.000 E(NOE )=111.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2936.103 E(kin)=8289.055 temperature=474.544 | | Etotal =-11225.158 grad(E)=36.632 E(BOND)=3004.536 E(ANGL)=2359.876 | | E(DIHE)=2867.009 E(IMPR)=264.928 E(VDW )=546.249 E(ELEC)=-20393.853 | | E(HARM)=0.000 E(CDIH)=18.776 E(NCS )=0.000 E(NOE )=107.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.110 E(kin)=63.205 temperature=3.618 | | Etotal =67.224 grad(E)=0.388 E(BOND)=56.109 E(ANGL)=38.944 | | E(DIHE)=13.868 E(IMPR)=11.715 E(VDW )=52.191 E(ELEC)=70.793 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=12.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2898.088 E(kin)=8323.811 temperature=476.534 | | Etotal =-11221.899 grad(E)=36.692 E(BOND)=3013.013 E(ANGL)=2369.029 | | E(DIHE)=2867.975 E(IMPR)=271.728 E(VDW )=577.183 E(ELEC)=-20443.540 | | E(HARM)=0.000 E(CDIH)=18.384 E(NCS )=0.000 E(NOE )=104.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.129 E(kin)=99.184 temperature=5.678 | | Etotal =88.970 grad(E)=0.552 E(BOND)=61.715 E(ANGL)=51.059 | | E(DIHE)=11.419 E(IMPR)=13.965 E(VDW )=53.848 E(ELEC)=79.546 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=12.585 | | 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 736096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2983.939 E(kin)=8231.457 temperature=471.247 | | Etotal =-11215.396 grad(E)=36.809 E(BOND)=2969.628 E(ANGL)=2307.929 | | E(DIHE)=2891.028 E(IMPR)=276.264 E(VDW )=523.236 E(ELEC)=-20316.716 | | E(HARM)=0.000 E(CDIH)=29.986 E(NCS )=0.000 E(NOE )=103.250 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2914.043 E(kin)=8305.925 temperature=475.510 | | Etotal =-11219.968 grad(E)=36.610 E(BOND)=2993.780 E(ANGL)=2344.925 | | E(DIHE)=2874.386 E(IMPR)=253.275 E(VDW )=497.327 E(ELEC)=-20310.832 | | E(HARM)=0.000 E(CDIH)=19.486 E(NCS )=0.000 E(NOE )=107.686 | | 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)=34.302 E(kin)=54.634 temperature=3.128 | | Etotal =69.712 grad(E)=0.414 E(BOND)=48.948 E(ANGL)=41.784 | | E(DIHE)=9.678 E(IMPR)=12.782 E(VDW )=25.404 E(ELEC)=38.919 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=10.197 | | 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)=-2903.406 E(kin)=8317.849 temperature=476.193 | | Etotal =-11221.255 grad(E)=36.665 E(BOND)=3006.602 E(ANGL)=2360.995 | | E(DIHE)=2870.112 E(IMPR)=265.577 E(VDW )=550.565 E(ELEC)=-20399.304 | | E(HARM)=0.000 E(CDIH)=18.752 E(NCS )=0.000 E(NOE )=105.447 | | 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 150 steps ----------------------- | E(kin)+E(total)=83.665 E(kin)=87.317 temperature=4.999 | | Etotal =83.053 grad(E)=0.511 E(BOND)=58.481 E(ANGL)=49.488 | | E(DIHE)=11.282 E(IMPR)=16.129 E(VDW )=59.710 E(ELEC)=92.935 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=11.948 | | 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 736248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2913.653 E(kin)=8292.525 temperature=474.743 | | Etotal =-11206.179 grad(E)=36.393 E(BOND)=2920.876 E(ANGL)=2398.959 | | E(DIHE)=2889.576 E(IMPR)=274.040 E(VDW )=477.915 E(ELEC)=-20274.526 | | E(HARM)=0.000 E(CDIH)=17.152 E(NCS )=0.000 E(NOE )=89.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2938.642 E(kin)=8288.931 temperature=474.537 | | Etotal =-11227.572 grad(E)=36.505 E(BOND)=2988.029 E(ANGL)=2336.429 | | E(DIHE)=2882.240 E(IMPR)=261.209 E(VDW )=514.989 E(ELEC)=-20337.278 | | E(HARM)=0.000 E(CDIH)=17.049 E(NCS )=0.000 E(NOE )=109.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.362 E(kin)=56.014 temperature=3.207 | | Etotal =61.994 grad(E)=0.409 E(BOND)=54.231 E(ANGL)=43.205 | | E(DIHE)=8.136 E(IMPR)=9.713 E(VDW )=26.942 E(ELEC)=33.633 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=12.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2912.215 E(kin)=8310.620 temperature=475.779 | | Etotal =-11222.835 grad(E)=36.625 E(BOND)=3001.958 E(ANGL)=2354.853 | | E(DIHE)=2873.144 E(IMPR)=264.485 E(VDW )=541.671 E(ELEC)=-20383.797 | | E(HARM)=0.000 E(CDIH)=18.326 E(NCS )=0.000 E(NOE )=106.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=75.040 E(kin)=81.606 temperature=4.672 | | Etotal =78.369 grad(E)=0.493 E(BOND)=58.008 E(ANGL)=49.159 | | E(DIHE)=11.815 E(IMPR)=14.909 E(VDW )=55.613 E(ELEC)=86.498 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=12.353 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.02473 -0.03487 -0.03833 ang. mom. [amu A/ps] :-274550.37375 23635.91620 38812.51603 kin. ener. [Kcal/mol] : 1.15424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3109.088 E(kin)=7983.559 temperature=457.055 | | Etotal =-11092.647 grad(E)=35.919 E(BOND)=2863.346 E(ANGL)=2460.404 | | E(DIHE)=2889.576 E(IMPR)=383.657 E(VDW )=477.915 E(ELEC)=-20274.526 | | E(HARM)=0.000 E(CDIH)=17.152 E(NCS )=0.000 E(NOE )=89.831 | | 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 735623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3798.778 E(kin)=7879.760 temperature=451.112 | | Etotal =-11678.538 grad(E)=33.999 E(BOND)=2629.823 E(ANGL)=2217.492 | | E(DIHE)=2858.065 E(IMPR)=307.627 E(VDW )=483.465 E(ELEC)=-20320.701 | | E(HARM)=0.000 E(CDIH)=23.220 E(NCS )=0.000 E(NOE )=122.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3622.762 E(kin)=7938.795 temperature=454.492 | | Etotal =-11561.557 grad(E)=34.367 E(BOND)=2713.289 E(ANGL)=2225.068 | | E(DIHE)=2873.715 E(IMPR)=311.657 E(VDW )=443.043 E(ELEC)=-20253.319 | | E(HARM)=0.000 E(CDIH)=18.226 E(NCS )=0.000 E(NOE )=106.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.737 E(kin)=92.483 temperature=5.295 | | Etotal =124.167 grad(E)=0.336 E(BOND)=60.792 E(ANGL)=62.562 | | E(DIHE)=8.900 E(IMPR)=16.382 E(VDW )=37.436 E(ELEC)=31.069 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=10.653 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3839.474 E(kin)=7799.102 temperature=446.494 | | Etotal =-11638.576 grad(E)=34.446 E(BOND)=2725.907 E(ANGL)=2204.081 | | E(DIHE)=2879.994 E(IMPR)=267.544 E(VDW )=513.711 E(ELEC)=-20343.825 | | E(HARM)=0.000 E(CDIH)=15.197 E(NCS )=0.000 E(NOE )=98.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3821.793 E(kin)=7866.039 temperature=450.327 | | Etotal =-11687.832 grad(E)=34.132 E(BOND)=2693.055 E(ANGL)=2180.590 | | E(DIHE)=2875.850 E(IMPR)=280.809 E(VDW )=486.458 E(ELEC)=-20327.357 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=106.244 | | 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)=23.619 E(kin)=47.045 temperature=2.693 | | Etotal =49.560 grad(E)=0.215 E(BOND)=62.609 E(ANGL)=32.075 | | E(DIHE)=5.442 E(IMPR)=11.812 E(VDW )=24.903 E(ELEC)=38.087 | | E(HARM)=0.000 E(CDIH)=3.821 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3722.278 E(kin)=7902.417 temperature=452.409 | | Etotal =-11624.694 grad(E)=34.250 E(BOND)=2703.172 E(ANGL)=2202.829 | | E(DIHE)=2874.783 E(IMPR)=296.233 E(VDW )=464.750 E(ELEC)=-20290.338 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=106.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.624 E(kin)=81.893 temperature=4.688 | | Etotal =113.680 grad(E)=0.306 E(BOND)=62.531 E(ANGL)=54.461 | | E(DIHE)=7.453 E(IMPR)=21.020 E(VDW )=38.497 E(ELEC)=50.777 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=10.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3786.885 E(kin)=7939.717 temperature=454.545 | | Etotal =-11726.603 grad(E)=33.948 E(BOND)=2637.529 E(ANGL)=2126.116 | | E(DIHE)=2880.480 E(IMPR)=264.850 E(VDW )=523.023 E(ELEC)=-20262.724 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=88.886 | | 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)=-3847.377 E(kin)=7855.466 temperature=449.721 | | Etotal =-11702.843 grad(E)=34.068 E(BOND)=2686.287 E(ANGL)=2174.249 | | E(DIHE)=2872.249 E(IMPR)=270.778 E(VDW )=491.755 E(ELEC)=-20314.968 | | E(HARM)=0.000 E(CDIH)=16.412 E(NCS )=0.000 E(NOE )=100.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.471 E(kin)=47.582 temperature=2.724 | | Etotal =52.056 grad(E)=0.179 E(BOND)=51.965 E(ANGL)=34.275 | | E(DIHE)=14.626 E(IMPR)=7.205 E(VDW )=26.086 E(ELEC)=44.220 | | E(HARM)=0.000 E(CDIH)=4.337 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 150 steps ----------------------------- | E(kin)+E(total)=-3763.977 E(kin)=7886.767 temperature=451.513 | | Etotal =-11650.744 grad(E)=34.189 E(BOND)=2697.544 E(ANGL)=2193.303 | | E(DIHE)=2873.938 E(IMPR)=287.748 E(VDW )=473.752 E(ELEC)=-20298.548 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=104.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.152 E(kin)=75.601 temperature=4.328 | | Etotal =104.287 grad(E)=0.283 E(BOND)=59.751 E(ANGL)=50.502 | | E(DIHE)=10.477 E(IMPR)=21.351 E(VDW )=37.107 E(ELEC)=50.055 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=9.571 | | 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 733240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3844.732 E(kin)=7804.538 temperature=446.806 | | Etotal =-11649.270 grad(E)=34.117 E(BOND)=2708.320 E(ANGL)=2163.234 | | E(DIHE)=2860.617 E(IMPR)=274.635 E(VDW )=620.932 E(ELEC)=-20391.343 | | E(HARM)=0.000 E(CDIH)=15.377 E(NCS )=0.000 E(NOE )=98.958 | | 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)=-3803.584 E(kin)=7864.887 temperature=450.261 | | Etotal =-11668.471 grad(E)=34.141 E(BOND)=2707.722 E(ANGL)=2182.860 | | E(DIHE)=2858.766 E(IMPR)=293.594 E(VDW )=578.910 E(ELEC)=-20412.071 | | E(HARM)=0.000 E(CDIH)=16.966 E(NCS )=0.000 E(NOE )=104.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.340 E(kin)=46.259 temperature=2.648 | | Etotal =50.247 grad(E)=0.269 E(BOND)=59.078 E(ANGL)=33.462 | | E(DIHE)=9.099 E(IMPR)=11.308 E(VDW )=44.954 E(ELEC)=78.105 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3773.879 E(kin)=7881.297 temperature=451.200 | | Etotal =-11655.176 grad(E)=34.177 E(BOND)=2700.088 E(ANGL)=2190.692 | | E(DIHE)=2870.145 E(IMPR)=289.209 E(VDW )=500.041 E(ELEC)=-20326.928 | | E(HARM)=0.000 E(CDIH)=17.031 E(NCS )=0.000 E(NOE )=104.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.843 E(kin)=70.081 temperature=4.012 | | Etotal =94.059 grad(E)=0.281 E(BOND)=59.746 E(ANGL)=47.045 | | E(DIHE)=12.091 E(IMPR)=19.501 E(VDW )=60.094 E(ELEC)=76.293 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=8.988 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.07537 -0.00582 -0.01069 ang. mom. [amu A/ps] : 208768.13778 -55211.83134 -55762.69634 kin. ener. [Kcal/mol] : 2.04107 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4008.435 E(kin)=7521.798 temperature=430.619 | | Etotal =-11530.233 grad(E)=33.756 E(BOND)=2659.478 E(ANGL)=2221.259 | | E(DIHE)=2860.617 E(IMPR)=384.488 E(VDW )=620.932 E(ELEC)=-20391.343 | | E(HARM)=0.000 E(CDIH)=15.377 E(NCS )=0.000 E(NOE )=98.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4564.594 E(kin)=7484.695 temperature=428.495 | | Etotal =-12049.289 grad(E)=32.445 E(BOND)=2452.223 E(ANGL)=2055.578 | | E(DIHE)=2855.011 E(IMPR)=306.722 E(VDW )=471.647 E(ELEC)=-20302.055 | | E(HARM)=0.000 E(CDIH)=19.847 E(NCS )=0.000 E(NOE )=91.739 | | 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)=-4430.079 E(kin)=7489.885 temperature=428.792 | | Etotal =-11919.964 grad(E)=32.946 E(BOND)=2541.842 E(ANGL)=2108.768 | | E(DIHE)=2854.787 E(IMPR)=331.560 E(VDW )=524.215 E(ELEC)=-20399.784 | | E(HARM)=0.000 E(CDIH)=16.564 E(NCS )=0.000 E(NOE )=102.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.855 E(kin)=80.310 temperature=4.598 | | Etotal =140.266 grad(E)=0.335 E(BOND)=60.440 E(ANGL)=59.836 | | E(DIHE)=8.559 E(IMPR)=25.479 E(VDW )=77.825 E(ELEC)=60.094 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=5.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4697.781 E(kin)=7389.079 temperature=423.021 | | Etotal =-12086.860 grad(E)=32.735 E(BOND)=2522.198 E(ANGL)=2008.089 | | E(DIHE)=2869.783 E(IMPR)=296.646 E(VDW )=540.754 E(ELEC)=-20455.010 | | E(HARM)=0.000 E(CDIH)=32.364 E(NCS )=0.000 E(NOE )=98.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4608.370 E(kin)=7438.808 temperature=425.868 | | Etotal =-12047.178 grad(E)=32.775 E(BOND)=2527.027 E(ANGL)=2064.499 | | E(DIHE)=2859.859 E(IMPR)=302.119 E(VDW )=536.810 E(ELEC)=-20453.766 | | E(HARM)=0.000 E(CDIH)=19.099 E(NCS )=0.000 E(NOE )=97.175 | | 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)=36.000 E(kin)=33.851 temperature=1.938 | | Etotal =53.630 grad(E)=0.159 E(BOND)=43.974 E(ANGL)=35.154 | | E(DIHE)=7.040 E(IMPR)=10.283 E(VDW )=36.403 E(ELEC)=67.725 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=7.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4519.224 E(kin)=7464.347 temperature=427.330 | | Etotal =-11983.571 grad(E)=32.860 E(BOND)=2534.435 E(ANGL)=2086.634 | | E(DIHE)=2857.323 E(IMPR)=316.839 E(VDW )=530.513 E(ELEC)=-20426.775 | | E(HARM)=0.000 E(CDIH)=17.832 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 100 steps ----------------------- | E(kin)+E(total)=159.100 E(kin)=66.708 temperature=3.819 | | Etotal =123.779 grad(E)=0.276 E(BOND)=53.368 E(ANGL)=53.833 | | E(DIHE)=8.237 E(IMPR)=24.376 E(VDW )=61.079 E(ELEC)=69.480 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=7.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4738.905 E(kin)=7467.180 temperature=427.492 | | Etotal =-12206.085 grad(E)=32.702 E(BOND)=2503.503 E(ANGL)=2040.129 | | E(DIHE)=2844.048 E(IMPR)=317.521 E(VDW )=556.742 E(ELEC)=-20577.085 | | E(HARM)=0.000 E(CDIH)=16.681 E(NCS )=0.000 E(NOE )=92.377 | | 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)=-4676.985 E(kin)=7431.199 temperature=425.432 | | Etotal =-12108.183 grad(E)=32.680 E(BOND)=2523.433 E(ANGL)=2052.474 | | E(DIHE)=2854.185 E(IMPR)=302.060 E(VDW )=541.782 E(ELEC)=-20506.786 | | E(HARM)=0.000 E(CDIH)=16.528 E(NCS )=0.000 E(NOE )=108.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.794 E(kin)=36.600 temperature=2.095 | | Etotal =53.189 grad(E)=0.178 E(BOND)=47.163 E(ANGL)=34.075 | | E(DIHE)=14.178 E(IMPR)=14.185 E(VDW )=23.159 E(ELEC)=57.964 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=7.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4571.811 E(kin)=7453.297 temperature=426.697 | | Etotal =-12025.108 grad(E)=32.800 E(BOND)=2530.768 E(ANGL)=2075.247 | | E(DIHE)=2856.277 E(IMPR)=311.913 E(VDW )=534.269 E(ELEC)=-20453.445 | | E(HARM)=0.000 E(CDIH)=17.397 E(NCS )=0.000 E(NOE )=102.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.808 E(kin)=60.476 temperature=3.462 | | Etotal =120.863 grad(E)=0.262 E(BOND)=51.644 E(ANGL)=50.777 | | E(DIHE)=10.697 E(IMPR)=22.621 E(VDW )=51.905 E(ELEC)=75.901 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=8.394 | | 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 734515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4767.586 E(kin)=7468.800 temperature=427.585 | | Etotal =-12236.386 grad(E)=32.317 E(BOND)=2456.392 E(ANGL)=2028.808 | | E(DIHE)=2880.912 E(IMPR)=296.549 E(VDW )=574.643 E(ELEC)=-20593.402 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=105.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4734.336 E(kin)=7426.029 temperature=425.136 | | Etotal =-12160.365 grad(E)=32.660 E(BOND)=2519.686 E(ANGL)=2036.771 | | E(DIHE)=2879.644 E(IMPR)=299.452 E(VDW )=580.684 E(ELEC)=-20594.370 | | E(HARM)=0.000 E(CDIH)=17.755 E(NCS )=0.000 E(NOE )=100.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.828 E(kin)=38.383 temperature=2.197 | | Etotal =44.709 grad(E)=0.266 E(BOND)=47.492 E(ANGL)=31.524 | | E(DIHE)=9.642 E(IMPR)=8.936 E(VDW )=16.570 E(ELEC)=38.717 | | E(HARM)=0.000 E(CDIH)=3.765 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4612.442 E(kin)=7446.480 temperature=426.307 | | Etotal =-12058.923 grad(E)=32.765 E(BOND)=2527.997 E(ANGL)=2065.628 | | E(DIHE)=2862.118 E(IMPR)=308.798 E(VDW )=545.873 E(ELEC)=-20488.677 | | E(HARM)=0.000 E(CDIH)=17.487 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 200 steps ----------------------- | E(kin)+E(total)=148.758 E(kin)=57.015 temperature=3.264 | | Etotal =122.008 grad(E)=0.270 E(BOND)=50.865 E(ANGL)=49.596 | | E(DIHE)=14.541 E(IMPR)=20.805 E(VDW )=49.931 E(ELEC)=91.756 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=7.594 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.02004 0.04940 0.05842 ang. mom. [amu A/ps] : -41572.49206 394396.03986-123503.82254 kin. ener. [Kcal/mol] : 2.18998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5077.258 E(kin)=7028.635 temperature=402.386 | | Etotal =-12105.894 grad(E)=32.082 E(BOND)=2413.282 E(ANGL)=2083.791 | | E(DIHE)=2880.912 E(IMPR)=415.169 E(VDW )=574.643 E(ELEC)=-20593.402 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=105.016 | | 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 735235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5643.890 E(kin)=7020.276 temperature=401.907 | | Etotal =-12664.166 grad(E)=30.956 E(BOND)=2315.582 E(ANGL)=1906.960 | | E(DIHE)=2873.869 E(IMPR)=321.682 E(VDW )=599.745 E(ELEC)=-20805.130 | | E(HARM)=0.000 E(CDIH)=23.627 E(NCS )=0.000 E(NOE )=99.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5443.026 E(kin)=7055.444 temperature=403.920 | | Etotal =-12498.470 grad(E)=31.523 E(BOND)=2395.982 E(ANGL)=1954.681 | | E(DIHE)=2873.224 E(IMPR)=338.955 E(VDW )=534.757 E(ELEC)=-20719.468 | | E(HARM)=0.000 E(CDIH)=18.605 E(NCS )=0.000 E(NOE )=104.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.870 E(kin)=64.161 temperature=3.673 | | Etotal =163.362 grad(E)=0.440 E(BOND)=47.624 E(ANGL)=56.702 | | E(DIHE)=6.078 E(IMPR)=19.691 E(VDW )=22.182 E(ELEC)=85.085 | | E(HARM)=0.000 E(CDIH)=3.961 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 | ------------------------------------------------------------------------------- NBONDS: found 734678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5663.697 E(kin)=7044.858 temperature=403.314 | | Etotal =-12708.555 grad(E)=30.882 E(BOND)=2338.278 E(ANGL)=1861.358 | | E(DIHE)=2860.325 E(IMPR)=313.478 E(VDW )=667.392 E(ELEC)=-20852.905 | | E(HARM)=0.000 E(CDIH)=13.610 E(NCS )=0.000 E(NOE )=89.907 | | 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)=-5675.708 E(kin)=6989.917 temperature=400.169 | | Etotal =-12665.625 grad(E)=31.268 E(BOND)=2376.107 E(ANGL)=1905.602 | | E(DIHE)=2859.317 E(IMPR)=315.638 E(VDW )=649.658 E(ELEC)=-20889.431 | | E(HARM)=0.000 E(CDIH)=15.122 E(NCS )=0.000 E(NOE )=102.361 | | 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)=26.922 E(kin)=48.619 temperature=2.783 | | Etotal =54.777 grad(E)=0.378 E(BOND)=37.339 E(ANGL)=30.308 | | E(DIHE)=6.558 E(IMPR)=13.736 E(VDW )=40.179 E(ELEC)=42.939 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=5.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5559.367 E(kin)=7022.681 temperature=402.045 | | Etotal =-12582.048 grad(E)=31.396 E(BOND)=2386.045 E(ANGL)=1930.141 | | E(DIHE)=2866.270 E(IMPR)=327.296 E(VDW )=592.208 E(ELEC)=-20804.450 | | E(HARM)=0.000 E(CDIH)=16.864 E(NCS )=0.000 E(NOE )=103.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.609 E(kin)=65.678 temperature=3.760 | | Etotal =147.747 grad(E)=0.429 E(BOND)=43.930 E(ANGL)=51.662 | | E(DIHE)=9.398 E(IMPR)=20.594 E(VDW )=65.983 E(ELEC)=108.460 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=5.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5819.040 E(kin)=6983.994 temperature=399.830 | | Etotal =-12803.034 grad(E)=30.786 E(BOND)=2303.883 E(ANGL)=1906.473 | | E(DIHE)=2850.798 E(IMPR)=308.186 E(VDW )=513.000 E(ELEC)=-20817.585 | | E(HARM)=0.000 E(CDIH)=22.307 E(NCS )=0.000 E(NOE )=109.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5710.213 E(kin)=7005.611 temperature=401.068 | | Etotal =-12715.823 grad(E)=31.219 E(BOND)=2369.245 E(ANGL)=1916.382 | | E(DIHE)=2860.418 E(IMPR)=316.428 E(VDW )=589.496 E(ELEC)=-20886.452 | | E(HARM)=0.000 E(CDIH)=17.945 E(NCS )=0.000 E(NOE )=100.715 | | 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)=35.653 E(kin)=44.659 temperature=2.557 | | Etotal =63.288 grad(E)=0.243 E(BOND)=39.402 E(ANGL)=34.831 | | E(DIHE)=6.510 E(IMPR)=15.738 E(VDW )=36.084 E(ELEC)=55.041 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=6.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5609.649 E(kin)=7016.991 temperature=401.719 | | Etotal =-12626.640 grad(E)=31.337 E(BOND)=2380.445 E(ANGL)=1925.555 | | E(DIHE)=2864.319 E(IMPR)=323.673 E(VDW )=591.304 E(ELEC)=-20831.784 | | E(HARM)=0.000 E(CDIH)=17.224 E(NCS )=0.000 E(NOE )=102.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.820 E(kin)=60.044 temperature=3.437 | | Etotal =140.942 grad(E)=0.387 E(BOND)=43.206 E(ANGL)=47.179 | | E(DIHE)=8.979 E(IMPR)=19.788 E(VDW )=57.777 E(ELEC)=101.718 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=5.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5728.524 E(kin)=7001.930 temperature=400.857 | | Etotal =-12730.454 grad(E)=31.114 E(BOND)=2329.812 E(ANGL)=1912.584 | | E(DIHE)=2863.611 E(IMPR)=316.491 E(VDW )=517.783 E(ELEC)=-20792.918 | | E(HARM)=0.000 E(CDIH)=17.648 E(NCS )=0.000 E(NOE )=104.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5732.991 E(kin)=6976.415 temperature=399.396 | | Etotal =-12709.406 grad(E)=31.178 E(BOND)=2360.324 E(ANGL)=1919.486 | | E(DIHE)=2851.316 E(IMPR)=321.824 E(VDW )=516.827 E(ELEC)=-20802.613 | | E(HARM)=0.000 E(CDIH)=16.850 E(NCS )=0.000 E(NOE )=106.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.044 E(kin)=38.726 temperature=2.217 | | Etotal =38.460 grad(E)=0.233 E(BOND)=38.129 E(ANGL)=24.363 | | E(DIHE)=6.017 E(IMPR)=14.019 E(VDW )=20.087 E(ELEC)=40.935 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=7.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5640.484 E(kin)=7006.847 temperature=401.138 | | Etotal =-12647.331 grad(E)=31.297 E(BOND)=2375.415 E(ANGL)=1924.038 | | E(DIHE)=2861.069 E(IMPR)=323.211 E(VDW )=572.685 E(ELEC)=-20824.491 | | E(HARM)=0.000 E(CDIH)=17.131 E(NCS )=0.000 E(NOE )=103.613 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.579 E(kin)=58.203 temperature=3.332 | | Etotal =128.658 grad(E)=0.361 E(BOND)=42.889 E(ANGL)=42.716 | | E(DIHE)=10.061 E(IMPR)=18.532 E(VDW )=60.370 E(ELEC)=91.314 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=6.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.02727 -0.01970 0.03768 ang. mom. [amu A/ps] : 102361.60198 249572.72821 -71845.86237 kin. ener. [Kcal/mol] : 0.89331 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5970.726 E(kin)=6620.418 temperature=379.015 | | Etotal =-12591.145 grad(E)=30.945 E(BOND)=2289.629 E(ANGL)=1965.480 | | E(DIHE)=2863.611 E(IMPR)=443.087 E(VDW )=517.783 E(ELEC)=-20792.918 | | E(HARM)=0.000 E(CDIH)=17.648 E(NCS )=0.000 E(NOE )=104.535 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6575.108 E(kin)=6556.853 temperature=375.376 | | Etotal =-13131.961 grad(E)=30.347 E(BOND)=2266.277 E(ANGL)=1736.703 | | E(DIHE)=2847.398 E(IMPR)=283.877 E(VDW )=561.983 E(ELEC)=-20953.557 | | E(HARM)=0.000 E(CDIH)=17.811 E(NCS )=0.000 E(NOE )=107.548 | | 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)=-6346.052 E(kin)=6623.372 temperature=379.185 | | Etotal =-12969.424 grad(E)=30.543 E(BOND)=2277.501 E(ANGL)=1795.499 | | E(DIHE)=2862.907 E(IMPR)=334.138 E(VDW )=528.152 E(ELEC)=-20890.159 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=107.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.872 E(kin)=55.185 temperature=3.159 | | Etotal =157.425 grad(E)=0.307 E(BOND)=43.145 E(ANGL)=58.718 | | E(DIHE)=6.671 E(IMPR)=34.175 E(VDW )=17.680 E(ELEC)=48.866 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=11.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6666.643 E(kin)=6625.394 temperature=379.300 | | Etotal =-13292.036 grad(E)=29.945 E(BOND)=2228.749 E(ANGL)=1761.395 | | E(DIHE)=2845.821 E(IMPR)=306.537 E(VDW )=644.766 E(ELEC)=-21190.928 | | E(HARM)=0.000 E(CDIH)=15.565 E(NCS )=0.000 E(NOE )=96.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6601.549 E(kin)=6562.484 temperature=375.699 | | Etotal =-13164.033 grad(E)=30.267 E(BOND)=2238.181 E(ANGL)=1778.796 | | E(DIHE)=2847.876 E(IMPR)=305.289 E(VDW )=633.220 E(ELEC)=-21077.826 | | E(HARM)=0.000 E(CDIH)=16.371 E(NCS )=0.000 E(NOE )=94.060 | | 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)=35.900 E(kin)=36.947 temperature=2.115 | | Etotal =54.193 grad(E)=0.165 E(BOND)=31.343 E(ANGL)=33.567 | | E(DIHE)=7.323 E(IMPR)=10.017 E(VDW )=22.421 E(ELEC)=63.244 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=8.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6473.800 E(kin)=6592.928 temperature=377.442 | | Etotal =-13066.729 grad(E)=30.405 E(BOND)=2257.841 E(ANGL)=1787.148 | | E(DIHE)=2855.392 E(IMPR)=319.714 E(VDW )=580.686 E(ELEC)=-20983.993 | | E(HARM)=0.000 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=100.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.034 E(kin)=55.965 temperature=3.204 | | Etotal =152.735 grad(E)=0.283 E(BOND)=42.526 E(ANGL)=48.549 | | E(DIHE)=10.274 E(IMPR)=29.021 E(VDW )=56.280 E(ELEC)=109.538 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=12.060 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6804.800 E(kin)=6535.545 temperature=374.157 | | Etotal =-13340.345 grad(E)=30.412 E(BOND)=2237.306 E(ANGL)=1788.558 | | E(DIHE)=2859.804 E(IMPR)=332.767 E(VDW )=560.948 E(ELEC)=-21235.371 | | E(HARM)=0.000 E(CDIH)=9.041 E(NCS )=0.000 E(NOE )=106.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6790.601 E(kin)=6566.536 temperature=375.931 | | Etotal =-13357.137 grad(E)=30.095 E(BOND)=2221.671 E(ANGL)=1763.192 | | E(DIHE)=2845.704 E(IMPR)=311.910 E(VDW )=641.481 E(ELEC)=-21250.495 | | E(HARM)=0.000 E(CDIH)=11.298 E(NCS )=0.000 E(NOE )=98.102 | | 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)=43.456 E(kin)=44.765 temperature=2.563 | | Etotal =46.747 grad(E)=0.351 E(BOND)=37.333 E(ANGL)=32.860 | | E(DIHE)=10.659 E(IMPR)=9.484 E(VDW )=44.307 E(ELEC)=43.120 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=6.409 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6579.401 E(kin)=6584.131 temperature=376.938 | | Etotal =-13163.531 grad(E)=30.302 E(BOND)=2245.784 E(ANGL)=1779.162 | | E(DIHE)=2852.162 E(IMPR)=317.112 E(VDW )=600.951 E(ELEC)=-21072.827 | | E(HARM)=0.000 E(CDIH)=14.380 E(NCS )=0.000 E(NOE )=99.743 | | 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 150 steps ----------------------- | E(kin)+E(total)=213.334 E(kin)=53.952 temperature=3.089 | | Etotal =187.142 grad(E)=0.340 E(BOND)=44.283 E(ANGL)=45.374 | | E(DIHE)=11.362 E(IMPR)=24.596 E(VDW )=59.894 E(ELEC)=156.211 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=10.583 | | 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 741928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6775.870 E(kin)=6542.111 temperature=374.532 | | Etotal =-13317.982 grad(E)=30.331 E(BOND)=2214.966 E(ANGL)=1802.482 | | E(DIHE)=2853.865 E(IMPR)=320.001 E(VDW )=693.720 E(ELEC)=-21315.561 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=98.063 | | 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)=-6818.378 E(kin)=6547.338 temperature=374.832 | | Etotal =-13365.716 grad(E)=30.054 E(BOND)=2222.951 E(ANGL)=1770.751 | | E(DIHE)=2848.764 E(IMPR)=321.452 E(VDW )=665.104 E(ELEC)=-21308.137 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=99.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.726 E(kin)=43.292 temperature=2.478 | | Etotal =46.764 grad(E)=0.279 E(BOND)=31.273 E(ANGL)=36.913 | | E(DIHE)=6.445 E(IMPR)=14.601 E(VDW )=38.822 E(ELEC)=27.217 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=8.053 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6639.145 E(kin)=6574.933 temperature=376.411 | | Etotal =-13214.078 grad(E)=30.240 E(BOND)=2240.076 E(ANGL)=1777.059 | | E(DIHE)=2851.313 E(IMPR)=318.197 E(VDW )=616.989 E(ELEC)=-21131.654 | | E(HARM)=0.000 E(CDIH)=14.216 E(NCS )=0.000 E(NOE )=99.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=211.944 E(kin)=53.902 temperature=3.086 | | Etotal =185.682 grad(E)=0.343 E(BOND)=42.579 E(ANGL)=43.566 | | E(DIHE)=10.458 E(IMPR)=22.596 E(VDW )=61.959 E(ELEC)=169.908 | | E(HARM)=0.000 E(CDIH)=4.524 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.01605 0.01573 0.02151 ang. mom. [amu A/ps] :-208839.42112 265123.43515 254015.98237 kin. ener. [Kcal/mol] : 0.33890 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6942.195 E(kin)=6233.652 temperature=356.873 | | Etotal =-13175.847 grad(E)=30.273 E(BOND)=2179.490 E(ANGL)=1852.093 | | E(DIHE)=2853.865 E(IMPR)=448.002 E(VDW )=693.720 E(ELEC)=-21315.561 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=98.063 | | 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 744189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7622.754 E(kin)=6067.032 temperature=347.334 | | Etotal =-13689.786 grad(E)=29.527 E(BOND)=2152.220 E(ANGL)=1691.417 | | E(DIHE)=2875.552 E(IMPR)=292.132 E(VDW )=674.187 E(ELEC)=-21477.929 | | E(HARM)=0.000 E(CDIH)=10.371 E(NCS )=0.000 E(NOE )=92.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7405.125 E(kin)=6193.908 temperature=354.598 | | Etotal =-13599.033 grad(E)=29.506 E(BOND)=2148.971 E(ANGL)=1719.940 | | E(DIHE)=2860.345 E(IMPR)=333.821 E(VDW )=703.496 E(ELEC)=-21481.721 | | E(HARM)=0.000 E(CDIH)=14.035 E(NCS )=0.000 E(NOE )=102.080 | | 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)=211.199 E(kin)=64.761 temperature=3.708 | | Etotal =166.805 grad(E)=0.340 E(BOND)=41.204 E(ANGL)=56.441 | | E(DIHE)=7.326 E(IMPR)=30.161 E(VDW )=20.601 E(ELEC)=87.373 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=7.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7668.415 E(kin)=6183.179 temperature=353.984 | | Etotal =-13851.594 grad(E)=29.110 E(BOND)=2073.854 E(ANGL)=1624.238 | | E(DIHE)=2845.111 E(IMPR)=298.644 E(VDW )=733.665 E(ELEC)=-21537.243 | | E(HARM)=0.000 E(CDIH)=25.481 E(NCS )=0.000 E(NOE )=84.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7644.107 E(kin)=6120.911 temperature=350.419 | | Etotal =-13765.018 grad(E)=29.218 E(BOND)=2112.258 E(ANGL)=1677.686 | | E(DIHE)=2852.598 E(IMPR)=298.477 E(VDW )=663.385 E(ELEC)=-21480.739 | | E(HARM)=0.000 E(CDIH)=11.635 E(NCS )=0.000 E(NOE )=99.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.594 E(kin)=27.223 temperature=1.558 | | Etotal =34.595 grad(E)=0.193 E(BOND)=27.173 E(ANGL)=25.576 | | E(DIHE)=10.615 E(IMPR)=10.843 E(VDW )=39.820 E(ELEC)=50.319 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=9.463 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7524.616 E(kin)=6157.410 temperature=352.508 | | Etotal =-13682.026 grad(E)=29.362 E(BOND)=2130.614 E(ANGL)=1698.813 | | E(DIHE)=2856.472 E(IMPR)=316.149 E(VDW )=683.440 E(ELEC)=-21481.230 | | E(HARM)=0.000 E(CDIH)=12.835 E(NCS )=0.000 E(NOE )=100.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.814 E(kin)=61.642 temperature=3.529 | | Etotal =146.281 grad(E)=0.312 E(BOND)=39.434 E(ANGL)=48.644 | | E(DIHE)=9.908 E(IMPR)=28.739 E(VDW )=37.513 E(ELEC)=71.297 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=8.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7644.024 E(kin)=6059.426 temperature=346.899 | | Etotal =-13703.451 grad(E)=29.434 E(BOND)=2151.835 E(ANGL)=1652.877 | | E(DIHE)=2849.079 E(IMPR)=301.567 E(VDW )=762.797 E(ELEC)=-21546.504 | | E(HARM)=0.000 E(CDIH)=10.655 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7677.185 E(kin)=6108.243 temperature=349.694 | | Etotal =-13785.428 grad(E)=29.241 E(BOND)=2116.855 E(ANGL)=1674.218 | | E(DIHE)=2839.159 E(IMPR)=302.284 E(VDW )=728.167 E(ELEC)=-21557.527 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=97.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.013 E(kin)=33.160 temperature=1.898 | | Etotal =34.538 grad(E)=0.134 E(BOND)=33.954 E(ANGL)=21.432 | | E(DIHE)=8.475 E(IMPR)=14.706 E(VDW )=25.803 E(ELEC)=33.211 | | E(HARM)=0.000 E(CDIH)=3.885 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7575.472 E(kin)=6141.021 temperature=351.570 | | Etotal =-13716.493 grad(E)=29.322 E(BOND)=2126.028 E(ANGL)=1690.615 | | E(DIHE)=2850.701 E(IMPR)=311.528 E(VDW )=698.349 E(ELEC)=-21506.662 | | E(HARM)=0.000 E(CDIH)=13.089 E(NCS )=0.000 E(NOE )=99.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.437 E(kin)=58.625 temperature=3.356 | | Etotal =130.534 grad(E)=0.272 E(BOND)=38.250 E(ANGL)=43.186 | | E(DIHE)=12.490 E(IMPR)=25.796 E(VDW )=40.058 E(ELEC)=71.064 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=8.202 | | 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 745468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7662.409 E(kin)=6071.411 temperature=347.585 | | Etotal =-13733.820 grad(E)=29.340 E(BOND)=2129.817 E(ANGL)=1693.794 | | E(DIHE)=2844.960 E(IMPR)=309.077 E(VDW )=801.248 E(ELEC)=-21630.285 | | E(HARM)=0.000 E(CDIH)=12.874 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)=-7646.590 E(kin)=6116.253 temperature=350.152 | | Etotal =-13762.843 grad(E)=29.253 E(BOND)=2124.269 E(ANGL)=1672.275 | | E(DIHE)=2856.762 E(IMPR)=305.572 E(VDW )=791.692 E(ELEC)=-21625.726 | | E(HARM)=0.000 E(CDIH)=11.045 E(NCS )=0.000 E(NOE )=101.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.044 E(kin)=32.566 temperature=1.864 | | Etotal =45.262 grad(E)=0.138 E(BOND)=22.388 E(ANGL)=20.964 | | E(DIHE)=10.346 E(IMPR)=11.160 E(VDW )=23.093 E(ELEC)=55.093 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=9.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7593.252 E(kin)=6134.829 temperature=351.216 | | Etotal =-13728.081 grad(E)=29.305 E(BOND)=2125.588 E(ANGL)=1686.030 | | E(DIHE)=2852.216 E(IMPR)=310.039 E(VDW )=721.685 E(ELEC)=-21536.428 | | E(HARM)=0.000 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=100.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.481 E(kin)=54.386 temperature=3.114 | | Etotal =117.023 grad(E)=0.247 E(BOND)=34.974 E(ANGL)=39.645 | | E(DIHE)=12.274 E(IMPR)=23.170 E(VDW )=54.502 E(ELEC)=84.879 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=8.485 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.02898 -0.03952 0.00969 ang. mom. [amu A/ps] : 64765.96372 88687.91591-104926.99902 kin. ener. [Kcal/mol] : 0.87384 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7886.561 E(kin)=5711.770 temperature=326.996 | | Etotal =-13598.332 grad(E)=29.336 E(BOND)=2094.491 E(ANGL)=1740.978 | | E(DIHE)=2844.960 E(IMPR)=432.708 E(VDW )=801.248 E(ELEC)=-21630.285 | | E(HARM)=0.000 E(CDIH)=12.874 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 | ------------------------------------------------------------------------------- NBONDS: found 746893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8550.560 E(kin)=5786.243 temperature=331.259 | | Etotal =-14336.803 grad(E)=27.845 E(BOND)=1957.086 E(ANGL)=1580.100 | | E(DIHE)=2855.595 E(IMPR)=285.853 E(VDW )=736.701 E(ELEC)=-21868.843 | | E(HARM)=0.000 E(CDIH)=9.277 E(NCS )=0.000 E(NOE )=107.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8317.554 E(kin)=5759.427 temperature=329.724 | | Etotal =-14076.981 grad(E)=28.275 E(BOND)=2023.683 E(ANGL)=1611.272 | | E(DIHE)=2854.681 E(IMPR)=311.743 E(VDW )=760.690 E(ELEC)=-21751.525 | | E(HARM)=0.000 E(CDIH)=10.670 E(NCS )=0.000 E(NOE )=101.805 | | 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)=205.916 E(kin)=60.115 temperature=3.442 | | Etotal =172.779 grad(E)=0.351 E(BOND)=57.668 E(ANGL)=47.053 | | E(DIHE)=7.789 E(IMPR)=30.197 E(VDW )=24.320 E(ELEC)=75.821 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=6.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8695.905 E(kin)=5720.402 temperature=327.490 | | Etotal =-14416.307 grad(E)=27.813 E(BOND)=1968.848 E(ANGL)=1548.423 | | E(DIHE)=2841.465 E(IMPR)=281.064 E(VDW )=856.262 E(ELEC)=-22018.732 | | E(HARM)=0.000 E(CDIH)=14.375 E(NCS )=0.000 E(NOE )=91.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8632.018 E(kin)=5693.514 temperature=325.951 | | Etotal =-14325.532 grad(E)=27.930 E(BOND)=1991.565 E(ANGL)=1578.471 | | E(DIHE)=2839.268 E(IMPR)=275.717 E(VDW )=810.191 E(ELEC)=-21931.928 | | E(HARM)=0.000 E(CDIH)=14.083 E(NCS )=0.000 E(NOE )=97.102 | | 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)=27.009 E(kin)=38.352 temperature=2.196 | | Etotal =45.439 grad(E)=0.171 E(BOND)=57.979 E(ANGL)=30.595 | | E(DIHE)=10.015 E(IMPR)=9.871 E(VDW )=30.471 E(ELEC)=55.723 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=5.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8474.786 E(kin)=5726.470 temperature=327.837 | | Etotal =-14201.256 grad(E)=28.103 E(BOND)=2007.624 E(ANGL)=1594.872 | | E(DIHE)=2846.975 E(IMPR)=293.730 E(VDW )=785.441 E(ELEC)=-21841.727 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=99.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=215.145 E(kin)=60.237 temperature=3.449 | | Etotal =177.209 grad(E)=0.326 E(BOND)=60.012 E(ANGL)=42.942 | | E(DIHE)=11.827 E(IMPR)=28.794 E(VDW )=37.048 E(ELEC)=112.086 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=6.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8752.138 E(kin)=5710.640 temperature=326.931 | | Etotal =-14462.778 grad(E)=27.496 E(BOND)=1895.597 E(ANGL)=1561.592 | | E(DIHE)=2875.658 E(IMPR)=290.209 E(VDW )=756.859 E(ELEC)=-21948.692 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=98.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8716.696 E(kin)=5682.745 temperature=325.334 | | Etotal =-14399.441 grad(E)=27.818 E(BOND)=1987.060 E(ANGL)=1567.186 | | E(DIHE)=2852.598 E(IMPR)=288.017 E(VDW )=827.590 E(ELEC)=-22025.771 | | E(HARM)=0.000 E(CDIH)=11.114 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.135 E(kin)=25.283 temperature=1.447 | | Etotal =30.966 grad(E)=0.189 E(BOND)=43.545 E(ANGL)=23.171 | | E(DIHE)=16.533 E(IMPR)=15.645 E(VDW )=36.466 E(ELEC)=36.027 | | E(HARM)=0.000 E(CDIH)=3.450 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8555.423 E(kin)=5711.895 temperature=327.003 | | Etotal =-14267.318 grad(E)=28.008 E(BOND)=2000.769 E(ANGL)=1585.643 | | E(DIHE)=2848.849 E(IMPR)=291.826 E(VDW )=799.490 E(ELEC)=-21903.075 | | E(HARM)=0.000 E(CDIH)=11.955 E(NCS )=0.000 E(NOE )=97.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.594 E(kin)=55.290 temperature=3.165 | | Etotal =173.157 grad(E)=0.317 E(BOND)=55.920 E(ANGL)=39.732 | | E(DIHE)=13.834 E(IMPR)=25.330 E(VDW )=41.870 E(ELEC)=127.810 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=7.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8675.036 E(kin)=5723.264 temperature=327.654 | | Etotal =-14398.300 grad(E)=27.997 E(BOND)=1926.342 E(ANGL)=1521.003 | | E(DIHE)=2847.426 E(IMPR)=305.500 E(VDW )=836.250 E(ELEC)=-21945.520 | | E(HARM)=0.000 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=98.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8699.700 E(kin)=5668.701 temperature=324.530 | | Etotal =-14368.400 grad(E)=27.861 E(BOND)=1982.271 E(ANGL)=1558.556 | | E(DIHE)=2848.739 E(IMPR)=295.655 E(VDW )=821.474 E(ELEC)=-21991.783 | | E(HARM)=0.000 E(CDIH)=12.715 E(NCS )=0.000 E(NOE )=103.973 | | 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)=34.094 E(kin)=34.886 temperature=1.997 | | Etotal =42.191 grad(E)=0.167 E(BOND)=48.960 E(ANGL)=25.169 | | E(DIHE)=14.410 E(IMPR)=10.231 E(VDW )=22.366 E(ELEC)=50.782 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8591.492 E(kin)=5701.096 temperature=326.385 | | Etotal =-14292.589 grad(E)=27.971 E(BOND)=1996.144 E(ANGL)=1578.871 | | E(DIHE)=2848.822 E(IMPR)=292.783 E(VDW )=804.986 E(ELEC)=-21925.252 | | E(HARM)=0.000 E(CDIH)=12.145 E(NCS )=0.000 E(NOE )=98.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.719 E(kin)=54.284 temperature=3.108 | | Etotal =157.633 grad(E)=0.294 E(BOND)=54.852 E(ANGL)=38.470 | | E(DIHE)=13.981 E(IMPR)=22.586 E(VDW )=39.121 E(ELEC)=119.882 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=7.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.00291 -0.01680 0.01867 ang. mom. [amu A/ps] :-273928.73298-204987.29674 176953.36173 kin. ener. [Kcal/mol] : 0.22379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9050.418 E(kin)=5216.999 temperature=298.670 | | Etotal =-14267.418 grad(E)=28.111 E(BOND)=1895.227 E(ANGL)=1563.261 | | E(DIHE)=2847.426 E(IMPR)=425.239 E(VDW )=836.250 E(ELEC)=-21945.520 | | E(HARM)=0.000 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=98.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9591.955 E(kin)=5269.820 temperature=301.694 | | Etotal =-14861.775 grad(E)=27.064 E(BOND)=1839.908 E(ANGL)=1482.034 | | E(DIHE)=2872.866 E(IMPR)=271.740 E(VDW )=797.111 E(ELEC)=-22241.291 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=108.371 | | 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)=-9359.480 E(kin)=5307.715 temperature=303.864 | | Etotal =-14667.195 grad(E)=27.265 E(BOND)=1927.017 E(ANGL)=1494.362 | | E(DIHE)=2851.334 E(IMPR)=304.053 E(VDW )=771.966 E(ELEC)=-22134.248 | | E(HARM)=0.000 E(CDIH)=12.041 E(NCS )=0.000 E(NOE )=106.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.677 E(kin)=34.966 temperature=2.002 | | Etotal =161.954 grad(E)=0.296 E(BOND)=52.863 E(ANGL)=26.683 | | E(DIHE)=10.242 E(IMPR)=36.466 E(VDW )=22.768 E(ELEC)=117.680 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=10.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9759.386 E(kin)=5252.288 temperature=300.691 | | Etotal =-15011.673 grad(E)=26.803 E(BOND)=1869.458 E(ANGL)=1398.624 | | E(DIHE)=2854.105 E(IMPR)=269.750 E(VDW )=825.528 E(ELEC)=-22338.070 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=96.053 | | 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)=-9674.362 E(kin)=5259.778 temperature=301.120 | | Etotal =-14934.141 grad(E)=26.869 E(BOND)=1899.831 E(ANGL)=1454.134 | | E(DIHE)=2860.097 E(IMPR)=286.164 E(VDW )=799.826 E(ELEC)=-22341.881 | | E(HARM)=0.000 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=96.160 | | 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)=53.019 E(kin)=23.373 temperature=1.338 | | Etotal =59.365 grad(E)=0.136 E(BOND)=39.759 E(ANGL)=28.544 | | E(DIHE)=5.997 E(IMPR)=13.048 E(VDW )=25.617 E(ELEC)=40.756 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=3.608 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9516.921 E(kin)=5283.747 temperature=302.492 | | Etotal =-14800.668 grad(E)=27.067 E(BOND)=1913.424 E(ANGL)=1474.248 | | E(DIHE)=2855.716 E(IMPR)=295.108 E(VDW )=785.896 E(ELEC)=-22238.064 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=101.220 | | 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 100 steps ----------------------- | E(kin)+E(total)=204.021 E(kin)=38.196 temperature=2.187 | | Etotal =180.809 grad(E)=0.304 E(BOND)=48.707 E(ANGL)=34.175 | | E(DIHE)=9.467 E(IMPR)=28.810 E(VDW )=27.953 E(ELEC)=136.135 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=9.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9722.383 E(kin)=5232.499 temperature=299.558 | | Etotal =-14954.883 grad(E)=26.852 E(BOND)=1878.623 E(ANGL)=1418.608 | | E(DIHE)=2845.805 E(IMPR)=314.648 E(VDW )=893.656 E(ELEC)=-22417.061 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=102.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9758.042 E(kin)=5234.897 temperature=299.695 | | Etotal =-14992.939 grad(E)=26.799 E(BOND)=1890.867 E(ANGL)=1451.630 | | E(DIHE)=2848.348 E(IMPR)=279.926 E(VDW )=862.972 E(ELEC)=-22440.356 | | E(HARM)=0.000 E(CDIH)=11.846 E(NCS )=0.000 E(NOE )=101.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.990 E(kin)=28.678 temperature=1.642 | | Etotal =33.789 grad(E)=0.189 E(BOND)=43.398 E(ANGL)=20.147 | | E(DIHE)=8.216 E(IMPR)=17.462 E(VDW )=20.656 E(ELEC)=36.937 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=6.334 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9597.295 E(kin)=5267.464 temperature=301.560 | | Etotal =-14864.758 grad(E)=26.978 E(BOND)=1905.905 E(ANGL)=1466.709 | | E(DIHE)=2853.260 E(IMPR)=290.048 E(VDW )=811.588 E(ELEC)=-22305.495 | | E(HARM)=0.000 E(CDIH)=11.805 E(NCS )=0.000 E(NOE )=101.422 | | 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 150 steps ----------------------- | E(kin)+E(total)=201.878 E(kin)=42.155 temperature=2.413 | | Etotal =174.328 grad(E)=0.299 E(BOND)=48.192 E(ANGL)=32.056 | | E(DIHE)=9.712 E(IMPR)=26.575 E(VDW )=44.534 E(ELEC)=147.999 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=8.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9881.653 E(kin)=5242.289 temperature=300.118 | | Etotal =-15123.943 grad(E)=26.707 E(BOND)=1881.576 E(ANGL)=1430.214 | | E(DIHE)=2846.300 E(IMPR)=274.863 E(VDW )=894.838 E(ELEC)=-22562.607 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=104.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9803.291 E(kin)=5260.368 temperature=301.153 | | Etotal =-15063.658 grad(E)=26.746 E(BOND)=1895.105 E(ANGL)=1440.960 | | E(DIHE)=2844.501 E(IMPR)=283.087 E(VDW )=899.874 E(ELEC)=-22539.161 | | E(HARM)=0.000 E(CDIH)=10.282 E(NCS )=0.000 E(NOE )=101.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.689 E(kin)=24.604 temperature=1.409 | | Etotal =52.533 grad(E)=0.156 E(BOND)=42.806 E(ANGL)=22.826 | | E(DIHE)=4.973 E(IMPR)=14.231 E(VDW )=15.894 E(ELEC)=36.344 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=6.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9648.794 E(kin)=5265.690 temperature=301.458 | | Etotal =-14914.483 grad(E)=26.920 E(BOND)=1903.205 E(ANGL)=1460.272 | | E(DIHE)=2851.070 E(IMPR)=288.307 E(VDW )=833.659 E(ELEC)=-22363.912 | | E(HARM)=0.000 E(CDIH)=11.425 E(NCS )=0.000 E(NOE )=101.491 | | 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 200 steps ----------------------- | E(kin)+E(total)=197.838 E(kin)=38.647 temperature=2.213 | | Etotal =175.785 grad(E)=0.289 E(BOND)=47.136 E(ANGL)=32.020 | | E(DIHE)=9.556 E(IMPR)=24.277 E(VDW )=54.882 E(ELEC)=164.303 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=7.991 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00035 -0.01904 0.02250 ang. mom. [amu A/ps] : 183136.39410-194276.46253 137213.10220 kin. ener. [Kcal/mol] : 0.30424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10289.423 E(kin)=4734.635 temperature=271.055 | | Etotal =-15024.057 grad(E)=26.895 E(BOND)=1848.978 E(ANGL)=1473.288 | | E(DIHE)=2846.300 E(IMPR)=364.273 E(VDW )=894.838 E(ELEC)=-22562.607 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=104.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10747.088 E(kin)=4818.678 temperature=275.867 | | Etotal =-15565.766 grad(E)=25.884 E(BOND)=1804.594 E(ANGL)=1384.927 | | E(DIHE)=2843.857 E(IMPR)=265.791 E(VDW )=903.844 E(ELEC)=-22866.750 | | E(HARM)=0.000 E(CDIH)=9.475 E(NCS )=0.000 E(NOE )=88.496 | | 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)=-10537.010 E(kin)=4860.786 temperature=278.277 | | Etotal =-15397.796 grad(E)=26.143 E(BOND)=1826.825 E(ANGL)=1378.554 | | E(DIHE)=2843.256 E(IMPR)=279.814 E(VDW )=929.232 E(ELEC)=-22774.292 | | E(HARM)=0.000 E(CDIH)=11.080 E(NCS )=0.000 E(NOE )=107.736 | | 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 50 steps ----------------------- | E(kin)+E(total)=151.341 E(kin)=27.727 temperature=1.587 | | Etotal =142.606 grad(E)=0.230 E(BOND)=35.933 E(ANGL)=24.569 | | E(DIHE)=7.182 E(IMPR)=21.180 E(VDW )=16.503 E(ELEC)=103.981 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=8.185 | | 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 760671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10783.347 E(kin)=4773.877 temperature=273.302 | | Etotal =-15557.224 grad(E)=25.801 E(BOND)=1820.204 E(ANGL)=1359.621 | | E(DIHE)=2848.493 E(IMPR)=272.081 E(VDW )=984.427 E(ELEC)=-22958.606 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=108.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10761.309 E(kin)=4806.774 temperature=275.185 | | Etotal =-15568.083 grad(E)=25.838 E(BOND)=1805.938 E(ANGL)=1364.599 | | E(DIHE)=2846.559 E(IMPR)=260.866 E(VDW )=946.279 E(ELEC)=-22901.332 | | E(HARM)=0.000 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=99.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.819 E(kin)=26.423 temperature=1.513 | | Etotal =29.706 grad(E)=0.141 E(BOND)=30.733 E(ANGL)=24.712 | | E(DIHE)=5.257 E(IMPR)=9.360 E(VDW )=40.878 E(ELEC)=65.656 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=8.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10649.160 E(kin)=4833.780 temperature=276.731 | | Etotal =-15482.939 grad(E)=25.990 E(BOND)=1816.382 E(ANGL)=1371.576 | | E(DIHE)=2844.907 E(IMPR)=270.340 E(VDW )=937.755 E(ELEC)=-22837.812 | | E(HARM)=0.000 E(CDIH)=10.289 E(NCS )=0.000 E(NOE )=103.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.470 E(kin)=38.247 temperature=2.190 | | Etotal =133.637 grad(E)=0.244 E(BOND)=35.027 E(ANGL)=25.610 | | E(DIHE)=6.507 E(IMPR)=18.917 E(VDW )=32.316 E(ELEC)=107.686 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=9.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10784.286 E(kin)=4792.680 temperature=274.378 | | Etotal =-15576.966 grad(E)=25.776 E(BOND)=1802.453 E(ANGL)=1365.355 | | E(DIHE)=2865.863 E(IMPR)=260.271 E(VDW )=1014.032 E(ELEC)=-22992.949 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=96.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10799.521 E(kin)=4804.021 temperature=275.028 | | Etotal =-15603.542 grad(E)=25.759 E(BOND)=1801.077 E(ANGL)=1351.126 | | E(DIHE)=2851.690 E(IMPR)=266.159 E(VDW )=920.266 E(ELEC)=-22903.755 | | E(HARM)=0.000 E(CDIH)=11.504 E(NCS )=0.000 E(NOE )=98.390 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.856 E(kin)=25.292 temperature=1.448 | | Etotal =32.787 grad(E)=0.093 E(BOND)=25.483 E(ANGL)=20.607 | | E(DIHE)=7.034 E(IMPR)=13.387 E(VDW )=46.829 E(ELEC)=49.629 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=3.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10699.280 E(kin)=4823.860 temperature=276.163 | | Etotal =-15523.140 grad(E)=25.913 E(BOND)=1811.280 E(ANGL)=1364.759 | | E(DIHE)=2847.168 E(IMPR)=268.946 E(VDW )=931.926 E(ELEC)=-22859.793 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=101.879 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.096 E(kin)=37.219 temperature=2.131 | | Etotal =124.485 grad(E)=0.234 E(BOND)=32.961 E(ANGL)=25.917 | | E(DIHE)=7.412 E(IMPR)=17.384 E(VDW )=38.668 E(ELEC)=97.561 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=8.328 | | 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 762966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10878.182 E(kin)=4807.941 temperature=275.252 | | Etotal =-15686.123 grad(E)=25.756 E(BOND)=1783.396 E(ANGL)=1315.348 | | E(DIHE)=2838.520 E(IMPR)=238.717 E(VDW )=982.944 E(ELEC)=-22954.011 | | E(HARM)=0.000 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=99.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10838.901 E(kin)=4815.965 temperature=275.711 | | Etotal =-15654.865 grad(E)=25.723 E(BOND)=1805.260 E(ANGL)=1343.334 | | E(DIHE)=2859.761 E(IMPR)=256.191 E(VDW )=1014.353 E(ELEC)=-23041.263 | | E(HARM)=0.000 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=98.229 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.864 E(kin)=17.576 temperature=1.006 | | Etotal =35.220 grad(E)=0.127 E(BOND)=27.074 E(ANGL)=22.047 | | E(DIHE)=9.810 E(IMPR)=9.215 E(VDW )=26.460 E(ELEC)=39.889 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=6.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10734.185 E(kin)=4821.886 temperature=276.050 | | Etotal =-15556.072 grad(E)=25.865 E(BOND)=1809.775 E(ANGL)=1359.403 | | E(DIHE)=2850.316 E(IMPR)=265.757 E(VDW )=952.533 E(ELEC)=-22905.161 | | E(HARM)=0.000 E(CDIH)=10.338 E(NCS )=0.000 E(NOE )=100.966 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.305 E(kin)=33.583 temperature=1.923 | | Etotal =123.231 grad(E)=0.227 E(BOND)=31.700 E(ANGL)=26.672 | | E(DIHE)=9.746 E(IMPR)=16.685 E(VDW )=50.699 E(ELEC)=117.094 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=8.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.02468 0.02832 -0.01288 ang. mom. [amu A/ps] : -2008.47594 187955.44795 57805.17230 kin. ener. [Kcal/mol] : 0.55228 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11127.762 E(kin)=4471.392 temperature=255.985 | | Etotal =-15599.154 grad(E)=26.009 E(BOND)=1753.427 E(ANGL)=1356.408 | | E(DIHE)=2838.520 E(IMPR)=314.594 E(VDW )=982.944 E(ELEC)=-22954.011 | | E(HARM)=0.000 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=99.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11798.639 E(kin)=4370.000 temperature=250.180 | | Etotal =-16168.639 grad(E)=24.639 E(BOND)=1697.840 E(ANGL)=1243.151 | | E(DIHE)=2848.554 E(IMPR)=254.404 E(VDW )=978.990 E(ELEC)=-23294.154 | | E(HARM)=0.000 E(CDIH)=11.119 E(NCS )=0.000 E(NOE )=91.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11528.720 E(kin)=4446.747 temperature=254.574 | | Etotal =-15975.467 grad(E)=25.074 E(BOND)=1739.629 E(ANGL)=1260.201 | | E(DIHE)=2848.786 E(IMPR)=256.106 E(VDW )=938.910 E(ELEC)=-23129.651 | | E(HARM)=0.000 E(CDIH)=9.608 E(NCS )=0.000 E(NOE )=100.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.209 E(kin)=44.937 temperature=2.573 | | Etotal =149.635 grad(E)=0.324 E(BOND)=32.600 E(ANGL)=41.663 | | E(DIHE)=7.661 E(IMPR)=15.294 E(VDW )=18.263 E(ELEC)=97.577 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11809.378 E(kin)=4385.764 temperature=251.083 | | Etotal =-16195.143 grad(E)=24.564 E(BOND)=1739.183 E(ANGL)=1188.988 | | E(DIHE)=2842.883 E(IMPR)=234.516 E(VDW )=1055.124 E(ELEC)=-23369.627 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=108.769 | | 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)=-11803.157 E(kin)=4368.273 temperature=250.081 | | Etotal =-16171.431 grad(E)=24.723 E(BOND)=1709.617 E(ANGL)=1237.152 | | E(DIHE)=2848.475 E(IMPR)=252.100 E(VDW )=1014.104 E(ELEC)=-23341.043 | | E(HARM)=0.000 E(CDIH)=9.012 E(NCS )=0.000 E(NOE )=99.154 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.852 E(kin)=21.766 temperature=1.246 | | Etotal =23.101 grad(E)=0.178 E(BOND)=18.080 E(ANGL)=26.499 | | E(DIHE)=4.535 E(IMPR)=9.116 E(VDW )=19.188 E(ELEC)=33.120 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=9.134 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11665.939 E(kin)=4407.510 temperature=252.328 | | Etotal =-16073.449 grad(E)=24.898 E(BOND)=1724.623 E(ANGL)=1248.676 | | E(DIHE)=2848.630 E(IMPR)=254.103 E(VDW )=976.507 E(ELEC)=-23235.347 | | E(HARM)=0.000 E(CDIH)=9.310 E(NCS )=0.000 E(NOE )=100.049 | | 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 100 steps ----------------------- | E(kin)+E(total)=185.929 E(kin)=52.783 temperature=3.022 | | Etotal =145.130 grad(E)=0.315 E(BOND)=30.331 E(ANGL)=36.767 | | E(DIHE)=6.297 E(IMPR)=12.748 E(VDW )=42.004 E(ELEC)=128.378 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=7.104 | | 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 766099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11846.503 E(kin)=4352.398 temperature=249.173 | | Etotal =-16198.901 grad(E)=24.642 E(BOND)=1717.721 E(ANGL)=1268.120 | | E(DIHE)=2837.679 E(IMPR)=246.983 E(VDW )=1069.603 E(ELEC)=-23448.674 | | E(HARM)=0.000 E(CDIH)=9.613 E(NCS )=0.000 E(NOE )=100.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11821.019 E(kin)=4370.510 temperature=250.209 | | Etotal =-16191.529 grad(E)=24.712 E(BOND)=1709.614 E(ANGL)=1231.885 | | E(DIHE)=2836.837 E(IMPR)=246.433 E(VDW )=1075.539 E(ELEC)=-23403.284 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=103.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.069 E(kin)=25.980 temperature=1.487 | | Etotal =33.993 grad(E)=0.124 E(BOND)=27.615 E(ANGL)=23.638 | | E(DIHE)=4.510 E(IMPR)=7.899 E(VDW )=22.140 E(ELEC)=46.506 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=8.024 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11717.632 E(kin)=4395.177 temperature=251.622 | | Etotal =-16112.809 grad(E)=24.836 E(BOND)=1719.620 E(ANGL)=1243.079 | | E(DIHE)=2844.699 E(IMPR)=251.546 E(VDW )=1009.518 E(ELEC)=-23291.326 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=101.203 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.068 E(kin)=48.853 temperature=2.797 | | Etotal =132.383 grad(E)=0.281 E(BOND)=30.292 E(ANGL)=33.913 | | E(DIHE)=8.008 E(IMPR)=11.925 E(VDW )=59.322 E(ELEC)=134.073 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=7.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11864.123 E(kin)=4375.143 temperature=250.475 | | Etotal =-16239.266 grad(E)=24.793 E(BOND)=1730.109 E(ANGL)=1244.184 | | E(DIHE)=2851.806 E(IMPR)=242.643 E(VDW )=1014.604 E(ELEC)=-23428.524 | | E(HARM)=0.000 E(CDIH)=10.522 E(NCS )=0.000 E(NOE )=95.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11846.279 E(kin)=4370.456 temperature=250.206 | | Etotal =-16216.735 grad(E)=24.642 E(BOND)=1710.487 E(ANGL)=1248.746 | | E(DIHE)=2843.969 E(IMPR)=240.842 E(VDW )=1065.590 E(ELEC)=-23434.258 | | E(HARM)=0.000 E(CDIH)=9.563 E(NCS )=0.000 E(NOE )=98.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.811 E(kin)=20.981 temperature=1.201 | | Etotal =24.802 grad(E)=0.149 E(BOND)=23.312 E(ANGL)=25.124 | | E(DIHE)=8.399 E(IMPR)=6.964 E(VDW )=16.804 E(ELEC)=28.983 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=8.106 | | 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)=-11749.794 E(kin)=4388.996 temperature=251.268 | | Etotal =-16138.790 grad(E)=24.788 E(BOND)=1717.337 E(ANGL)=1244.496 | | E(DIHE)=2844.517 E(IMPR)=248.870 E(VDW )=1023.536 E(ELEC)=-23327.059 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=100.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.787 E(kin)=44.884 temperature=2.570 | | Etotal =123.786 grad(E)=0.268 E(BOND)=28.977 E(ANGL)=32.038 | | E(DIHE)=8.113 E(IMPR)=11.843 E(VDW )=57.440 E(ELEC)=132.371 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.03068 -0.00755 -0.02190 ang. mom. [amu A/ps] : -61844.32270-113427.62947 4617.53392 kin. ener. [Kcal/mol] : 0.51738 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12323.390 E(kin)=3825.734 temperature=219.021 | | Etotal =-16149.124 grad(E)=25.247 E(BOND)=1702.975 E(ANGL)=1282.534 | | E(DIHE)=2851.806 E(IMPR)=321.570 E(VDW )=1014.604 E(ELEC)=-23428.524 | | E(HARM)=0.000 E(CDIH)=10.522 E(NCS )=0.000 E(NOE )=95.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12694.984 E(kin)=3950.484 temperature=226.163 | | Etotal =-16645.467 grad(E)=24.069 E(BOND)=1627.232 E(ANGL)=1165.485 | | E(DIHE)=2842.378 E(IMPR)=246.057 E(VDW )=1116.660 E(ELEC)=-23751.506 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=98.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12561.150 E(kin)=3977.529 temperature=227.711 | | Etotal =-16538.680 grad(E)=24.118 E(BOND)=1621.953 E(ANGL)=1181.619 | | E(DIHE)=2854.050 E(IMPR)=239.989 E(VDW )=1055.385 E(ELEC)=-23593.329 | | E(HARM)=0.000 E(CDIH)=11.204 E(NCS )=0.000 E(NOE )=90.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.582 E(kin)=47.456 temperature=2.717 | | Etotal =94.662 grad(E)=0.284 E(BOND)=33.195 E(ANGL)=26.219 | | E(DIHE)=9.364 E(IMPR)=16.387 E(VDW )=26.968 E(ELEC)=84.880 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=4.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12808.894 E(kin)=3895.316 temperature=223.005 | | Etotal =-16704.210 grad(E)=23.817 E(BOND)=1609.014 E(ANGL)=1180.008 | | E(DIHE)=2826.964 E(IMPR)=243.156 E(VDW )=1082.717 E(ELEC)=-23765.065 | | E(HARM)=0.000 E(CDIH)=11.391 E(NCS )=0.000 E(NOE )=107.605 | | 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)=-12792.423 E(kin)=3942.275 temperature=225.693 | | Etotal =-16734.698 grad(E)=23.792 E(BOND)=1596.188 E(ANGL)=1156.177 | | E(DIHE)=2835.418 E(IMPR)=235.304 E(VDW )=1095.923 E(ELEC)=-23767.119 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=103.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.841 E(kin)=33.778 temperature=1.934 | | Etotal =39.123 grad(E)=0.212 E(BOND)=37.102 E(ANGL)=20.497 | | E(DIHE)=7.211 E(IMPR)=8.986 E(VDW )=16.919 E(ELEC)=25.988 | | E(HARM)=0.000 E(CDIH)=1.444 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12676.787 E(kin)=3959.902 temperature=226.702 | | Etotal =-16636.689 grad(E)=23.955 E(BOND)=1609.070 E(ANGL)=1168.898 | | E(DIHE)=2844.734 E(IMPR)=237.647 E(VDW )=1075.654 E(ELEC)=-23680.224 | | E(HARM)=0.000 E(CDIH)=10.560 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.188 E(kin)=44.802 temperature=2.565 | | Etotal =121.867 grad(E)=0.299 E(BOND)=37.486 E(ANGL)=26.751 | | E(DIHE)=12.515 E(IMPR)=13.421 E(VDW )=30.292 E(ELEC)=107.195 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=8.063 | | 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 769076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12840.370 E(kin)=3973.214 temperature=227.464 | | Etotal =-16813.584 grad(E)=23.653 E(BOND)=1557.730 E(ANGL)=1135.357 | | E(DIHE)=2851.591 E(IMPR)=231.615 E(VDW )=1080.569 E(ELEC)=-23778.063 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=101.976 | | 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)=-12810.876 E(kin)=3936.182 temperature=225.344 | | Etotal =-16747.058 grad(E)=23.793 E(BOND)=1587.577 E(ANGL)=1151.805 | | E(DIHE)=2847.072 E(IMPR)=238.771 E(VDW )=1087.664 E(ELEC)=-23772.271 | | E(HARM)=0.000 E(CDIH)=10.556 E(NCS )=0.000 E(NOE )=101.769 | | 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)=13.020 E(kin)=26.674 temperature=1.527 | | Etotal =30.531 grad(E)=0.178 E(BOND)=29.112 E(ANGL)=21.695 | | E(DIHE)=5.843 E(IMPR)=7.602 E(VDW )=15.676 E(ELEC)=29.204 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=7.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12721.483 E(kin)=3951.995 temperature=226.250 | | Etotal =-16673.478 grad(E)=23.901 E(BOND)=1601.906 E(ANGL)=1163.200 | | E(DIHE)=2845.513 E(IMPR)=238.022 E(VDW )=1079.657 E(ELEC)=-23710.907 | | E(HARM)=0.000 E(CDIH)=10.559 E(NCS )=0.000 E(NOE )=98.571 | | 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)=133.119 E(kin)=41.235 temperature=2.361 | | Etotal =113.661 grad(E)=0.275 E(BOND)=36.359 E(ANGL)=26.437 | | E(DIHE)=10.817 E(IMPR)=11.816 E(VDW )=26.938 E(ELEC)=99.134 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=8.111 | | 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 771288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12946.637 E(kin)=3938.273 temperature=225.464 | | Etotal =-16884.910 grad(E)=23.611 E(BOND)=1571.320 E(ANGL)=1114.446 | | E(DIHE)=2835.039 E(IMPR)=236.762 E(VDW )=1098.268 E(ELEC)=-23840.106 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=93.132 | | 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)=-12898.900 E(kin)=3942.721 temperature=225.719 | | Etotal =-16841.621 grad(E)=23.623 E(BOND)=1589.207 E(ANGL)=1133.608 | | E(DIHE)=2843.404 E(IMPR)=235.120 E(VDW )=1146.250 E(ELEC)=-23894.632 | | E(HARM)=0.000 E(CDIH)=7.849 E(NCS )=0.000 E(NOE )=97.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.272 E(kin)=22.763 temperature=1.303 | | Etotal =38.532 grad(E)=0.190 E(BOND)=23.314 E(ANGL)=19.197 | | E(DIHE)=7.063 E(IMPR)=9.802 E(VDW )=31.416 E(ELEC)=50.642 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=5.253 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12765.837 E(kin)=3949.677 temperature=226.117 | | Etotal =-16715.514 grad(E)=23.832 E(BOND)=1598.731 E(ANGL)=1155.802 | | E(DIHE)=2844.986 E(IMPR)=237.296 E(VDW )=1096.305 E(ELEC)=-23756.838 | | E(HARM)=0.000 E(CDIH)=9.881 E(NCS )=0.000 E(NOE )=98.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.473 E(kin)=37.695 temperature=2.158 | | Etotal =123.940 grad(E)=0.283 E(BOND)=34.023 E(ANGL)=27.937 | | E(DIHE)=10.053 E(IMPR)=11.416 E(VDW )=40.280 E(ELEC)=119.754 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=7.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.01027 0.01260 0.03244 ang. mom. [amu A/ps] :-275249.21307 -75147.41532 -16706.40170 kin. ener. [Kcal/mol] : 0.46109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13378.350 E(kin)=3473.456 temperature=198.854 | | Etotal =-16851.806 grad(E)=23.748 E(BOND)=1546.655 E(ANGL)=1152.140 | | E(DIHE)=2835.039 E(IMPR)=256.836 E(VDW )=1098.268 E(ELEC)=-23840.106 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=93.132 | | 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 773554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13734.280 E(kin)=3500.750 temperature=200.416 | | Etotal =-17235.030 grad(E)=22.790 E(BOND)=1561.273 E(ANGL)=1081.150 | | E(DIHE)=2846.505 E(IMPR)=217.196 E(VDW )=1197.218 E(ELEC)=-24243.790 | | E(HARM)=0.000 E(CDIH)=10.112 E(NCS )=0.000 E(NOE )=95.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13604.856 E(kin)=3537.252 temperature=202.506 | | Etotal =-17142.108 grad(E)=22.820 E(BOND)=1534.666 E(ANGL)=1073.886 | | E(DIHE)=2846.311 E(IMPR)=219.916 E(VDW )=1157.602 E(ELEC)=-24075.042 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=93.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.093 E(kin)=35.614 temperature=2.039 | | Etotal =95.742 grad(E)=0.308 E(BOND)=29.306 E(ANGL)=31.236 | | E(DIHE)=5.839 E(IMPR)=8.541 E(VDW )=30.863 E(ELEC)=95.218 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=4.321 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13888.302 E(kin)=3523.644 temperature=201.727 | | Etotal =-17411.946 grad(E)=22.337 E(BOND)=1518.098 E(ANGL)=1052.044 | | E(DIHE)=2847.559 E(IMPR)=223.106 E(VDW )=1187.331 E(ELEC)=-24347.667 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=100.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13831.333 E(kin)=3512.520 temperature=201.090 | | Etotal =-17343.852 grad(E)=22.474 E(BOND)=1519.085 E(ANGL)=1032.719 | | E(DIHE)=2844.297 E(IMPR)=220.894 E(VDW )=1200.782 E(ELEC)=-24270.546 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=99.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.949 E(kin)=24.639 temperature=1.411 | | Etotal =33.851 grad(E)=0.189 E(BOND)=20.454 E(ANGL)=17.631 | | E(DIHE)=4.332 E(IMPR)=7.231 E(VDW )=21.885 E(ELEC)=31.035 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=3.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13718.094 E(kin)=3524.886 temperature=201.798 | | Etotal =-17242.980 grad(E)=22.647 E(BOND)=1526.875 E(ANGL)=1053.303 | | E(DIHE)=2845.304 E(IMPR)=220.405 E(VDW )=1179.192 E(ELEC)=-24172.794 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=96.190 | | 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)=140.540 E(kin)=33.025 temperature=1.891 | | Etotal =123.820 grad(E)=0.309 E(BOND)=26.444 E(ANGL)=32.665 | | E(DIHE)=5.239 E(IMPR)=7.928 E(VDW )=34.378 E(ELEC)=120.708 | | E(HARM)=0.000 E(CDIH)=2.049 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 | ------------------------------------------------------------------------------- NBONDS: found 774157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13960.907 E(kin)=3484.616 temperature=199.492 | | Etotal =-17445.523 grad(E)=22.343 E(BOND)=1492.993 E(ANGL)=1015.277 | | E(DIHE)=2857.281 E(IMPR)=226.627 E(VDW )=1266.267 E(ELEC)=-24417.131 | | E(HARM)=0.000 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=101.690 | | 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)=-13946.012 E(kin)=3501.498 temperature=200.459 | | Etotal =-17447.510 grad(E)=22.322 E(BOND)=1497.774 E(ANGL)=1025.423 | | E(DIHE)=2851.325 E(IMPR)=216.546 E(VDW )=1260.344 E(ELEC)=-24408.550 | | E(HARM)=0.000 E(CDIH)=9.577 E(NCS )=0.000 E(NOE )=100.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.507 E(kin)=19.838 temperature=1.136 | | Etotal =19.827 grad(E)=0.155 E(BOND)=24.515 E(ANGL)=20.634 | | E(DIHE)=7.346 E(IMPR)=8.066 E(VDW )=21.845 E(ELEC)=37.436 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=4.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13794.067 E(kin)=3517.090 temperature=201.352 | | Etotal =-17311.157 grad(E)=22.539 E(BOND)=1517.175 E(ANGL)=1044.010 | | E(DIHE)=2847.311 E(IMPR)=219.119 E(VDW )=1206.243 E(ELEC)=-24251.380 | | E(HARM)=0.000 E(CDIH)=8.890 E(NCS )=0.000 E(NOE )=97.477 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.601 E(kin)=31.302 temperature=1.792 | | Etotal =140.172 grad(E)=0.308 E(BOND)=29.236 E(ANGL)=32.031 | | E(DIHE)=6.659 E(IMPR)=8.179 E(VDW )=49.096 E(ELEC)=150.107 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=5.199 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13981.001 E(kin)=3467.415 temperature=198.508 | | Etotal =-17448.416 grad(E)=22.497 E(BOND)=1477.945 E(ANGL)=994.716 | | E(DIHE)=2844.422 E(IMPR)=271.278 E(VDW )=1228.685 E(ELEC)=-24368.322 | | E(HARM)=0.000 E(CDIH)=7.769 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13979.697 E(kin)=3495.963 temperature=200.142 | | Etotal =-17475.659 grad(E)=22.262 E(BOND)=1506.712 E(ANGL)=1024.663 | | E(DIHE)=2848.167 E(IMPR)=217.391 E(VDW )=1213.189 E(ELEC)=-24388.600 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=95.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.997 E(kin)=15.236 temperature=0.872 | | Etotal =18.440 grad(E)=0.116 E(BOND)=22.842 E(ANGL)=23.861 | | E(DIHE)=6.218 E(IMPR)=14.672 E(VDW )=25.662 E(ELEC)=33.805 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=3.745 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13840.474 E(kin)=3511.808 temperature=201.049 | | Etotal =-17352.282 grad(E)=22.469 E(BOND)=1514.559 E(ANGL)=1039.173 | | E(DIHE)=2847.525 E(IMPR)=218.687 E(VDW )=1207.979 E(ELEC)=-24285.685 | | E(HARM)=0.000 E(CDIH)=8.505 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 200 steps ----------------------- | E(kin)+E(total)=158.551 E(kin)=29.607 temperature=1.695 | | Etotal =141.050 grad(E)=0.298 E(BOND)=28.143 E(ANGL)=31.337 | | E(DIHE)=6.562 E(IMPR)=10.225 E(VDW )=44.514 E(ELEC)=143.928 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=4.954 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.01535 0.02572 -0.01487 ang. mom. [amu A/ps] : 136902.27464 12909.47399 98251.86550 kin. ener. [Kcal/mol] : 0.39148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14377.576 E(kin)=3047.575 temperature=174.472 | | Etotal =-17425.151 grad(E)=22.566 E(BOND)=1456.368 E(ANGL)=1028.192 | | E(DIHE)=2844.422 E(IMPR)=282.644 E(VDW )=1228.685 E(ELEC)=-24368.322 | | E(HARM)=0.000 E(CDIH)=7.769 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 | ------------------------------------------------------------------------------- NBONDS: found 778606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14872.590 E(kin)=3075.979 temperature=176.098 | | Etotal =-17948.568 grad(E)=21.535 E(BOND)=1413.545 E(ANGL)=914.706 | | E(DIHE)=2845.343 E(IMPR)=211.141 E(VDW )=1288.831 E(ELEC)=-24728.873 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=99.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14668.513 E(kin)=3117.991 temperature=178.503 | | Etotal =-17786.504 grad(E)=21.641 E(BOND)=1446.448 E(ANGL)=955.857 | | E(DIHE)=2848.733 E(IMPR)=211.062 E(VDW )=1260.653 E(ELEC)=-24609.928 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=93.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.342 E(kin)=33.778 temperature=1.934 | | Etotal =148.239 grad(E)=0.384 E(BOND)=28.513 E(ANGL)=30.081 | | E(DIHE)=4.821 E(IMPR)=16.320 E(VDW )=18.450 E(ELEC)=119.135 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=5.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14987.506 E(kin)=3059.209 temperature=175.138 | | Etotal =-18046.714 grad(E)=21.186 E(BOND)=1443.424 E(ANGL)=915.246 | | E(DIHE)=2844.520 E(IMPR)=198.145 E(VDW )=1289.509 E(ELEC)=-24847.965 | | E(HARM)=0.000 E(CDIH)=10.353 E(NCS )=0.000 E(NOE )=100.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14932.250 E(kin)=3070.380 temperature=175.778 | | Etotal =-18002.630 grad(E)=21.194 E(BOND)=1417.742 E(ANGL)=934.337 | | E(DIHE)=2837.102 E(IMPR)=195.738 E(VDW )=1293.369 E(ELEC)=-24786.519 | | E(HARM)=0.000 E(CDIH)=8.892 E(NCS )=0.000 E(NOE )=96.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.078 E(kin)=20.128 temperature=1.152 | | Etotal =32.472 grad(E)=0.182 E(BOND)=22.384 E(ANGL)=19.838 | | E(DIHE)=4.251 E(IMPR)=7.793 E(VDW )=18.300 E(ELEC)=55.679 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=2.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14800.382 E(kin)=3094.186 temperature=177.141 | | Etotal =-17894.567 grad(E)=21.418 E(BOND)=1432.095 E(ANGL)=945.097 | | E(DIHE)=2842.918 E(IMPR)=203.400 E(VDW )=1277.011 E(ELEC)=-24698.224 | | E(HARM)=0.000 E(CDIH)=8.085 E(NCS )=0.000 E(NOE )=95.051 | | 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 100 steps ----------------------- | E(kin)+E(total)=176.193 E(kin)=36.602 temperature=2.095 | | Etotal =152.290 grad(E)=0.374 E(BOND)=29.377 E(ANGL)=27.658 | | E(DIHE)=7.380 E(IMPR)=14.908 E(VDW )=24.602 E(ELEC)=128.229 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15030.287 E(kin)=3096.746 temperature=177.287 | | Etotal =-18127.033 grad(E)=20.718 E(BOND)=1405.477 E(ANGL)=915.961 | | E(DIHE)=2837.803 E(IMPR)=180.069 E(VDW )=1274.050 E(ELEC)=-24846.139 | | E(HARM)=0.000 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=96.896 | | 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)=-15005.562 E(kin)=3062.257 temperature=175.313 | | Etotal =-18067.819 grad(E)=21.070 E(BOND)=1408.838 E(ANGL)=919.991 | | E(DIHE)=2840.236 E(IMPR)=194.447 E(VDW )=1309.490 E(ELEC)=-24842.085 | | E(HARM)=0.000 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=93.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.198 E(kin)=16.997 temperature=0.973 | | Etotal =20.246 grad(E)=0.160 E(BOND)=24.083 E(ANGL)=15.331 | | E(DIHE)=3.918 E(IMPR)=8.306 E(VDW )=19.988 E(ELEC)=23.966 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=4.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14868.775 E(kin)=3083.543 temperature=176.531 | | Etotal =-17952.318 grad(E)=21.302 E(BOND)=1424.342 E(ANGL)=936.728 | | E(DIHE)=2842.024 E(IMPR)=200.416 E(VDW )=1287.838 E(ELEC)=-24746.177 | | E(HARM)=0.000 E(CDIH)=8.016 E(NCS )=0.000 E(NOE )=94.496 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.418 E(kin)=34.871 temperature=1.996 | | Etotal =149.226 grad(E)=0.359 E(BOND)=29.814 E(ANGL)=26.989 | | E(DIHE)=6.560 E(IMPR)=13.747 E(VDW )=27.769 E(ELEC)=125.509 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=4.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15017.071 E(kin)=3046.760 temperature=174.425 | | Etotal =-18063.831 grad(E)=21.127 E(BOND)=1370.677 E(ANGL)=941.975 | | E(DIHE)=2823.922 E(IMPR)=210.645 E(VDW )=1376.519 E(ELEC)=-24885.007 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=93.805 | | 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)=-15019.349 E(kin)=3054.321 temperature=174.858 | | Etotal =-18073.670 grad(E)=21.070 E(BOND)=1415.569 E(ANGL)=930.615 | | E(DIHE)=2827.267 E(IMPR)=198.813 E(VDW )=1383.964 E(ELEC)=-24932.805 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=97.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.916 E(kin)=16.124 temperature=0.923 | | Etotal =16.303 grad(E)=0.146 E(BOND)=26.507 E(ANGL)=16.781 | | E(DIHE)=6.937 E(IMPR)=7.139 E(VDW )=60.591 E(ELEC)=75.204 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=4.896 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14906.419 E(kin)=3076.237 temperature=176.113 | | Etotal =-17982.656 grad(E)=21.244 E(BOND)=1422.149 E(ANGL)=935.200 | | E(DIHE)=2838.334 E(IMPR)=200.015 E(VDW )=1311.869 E(ELEC)=-24792.834 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=95.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.775 E(kin)=33.721 temperature=1.930 | | Etotal =139.746 grad(E)=0.335 E(BOND)=29.270 E(ANGL)=24.974 | | E(DIHE)=9.227 E(IMPR)=12.448 E(VDW )=56.821 E(ELEC)=140.566 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=4.793 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.01999 0.03231 -0.01657 ang. mom. [amu A/ps] : -31327.48624 -75267.10822-114681.75223 kin. ener. [Kcal/mol] : 0.60157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15337.979 E(kin)=2691.263 temperature=154.073 | | Etotal =-18029.242 grad(E)=21.297 E(BOND)=1359.967 E(ANGL)=975.750 | | E(DIHE)=2823.922 E(IMPR)=222.169 E(VDW )=1376.519 E(ELEC)=-24885.007 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=93.805 | | 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 786056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15901.851 E(kin)=2638.787 temperature=151.069 | | Etotal =-18540.638 grad(E)=19.676 E(BOND)=1290.072 E(ANGL)=854.965 | | E(DIHE)=2832.026 E(IMPR)=189.601 E(VDW )=1317.462 E(ELEC)=-25118.276 | | E(HARM)=0.000 E(CDIH)=6.948 E(NCS )=0.000 E(NOE )=86.564 | | 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)=-15704.963 E(kin)=2687.577 temperature=153.862 | | Etotal =-18392.539 grad(E)=20.037 E(BOND)=1348.088 E(ANGL)=862.302 | | E(DIHE)=2826.424 E(IMPR)=189.995 E(VDW )=1355.073 E(ELEC)=-25070.870 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=90.259 | | 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)=164.765 E(kin)=40.323 temperature=2.308 | | Etotal =130.972 grad(E)=0.387 E(BOND)=29.189 E(ANGL)=27.538 | | E(DIHE)=7.634 E(IMPR)=9.164 E(VDW )=20.207 E(ELEC)=77.878 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=5.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15957.117 E(kin)=2644.844 temperature=151.416 | | Etotal =-18601.961 grad(E)=19.512 E(BOND)=1291.102 E(ANGL)=820.728 | | E(DIHE)=2836.167 E(IMPR)=184.553 E(VDW )=1464.155 E(ELEC)=-25294.278 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=90.597 | | 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)=-15943.361 E(kin)=2626.864 temperature=150.387 | | Etotal =-18570.225 grad(E)=19.625 E(BOND)=1316.728 E(ANGL)=826.971 | | E(DIHE)=2838.082 E(IMPR)=179.583 E(VDW )=1397.024 E(ELEC)=-25227.654 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=92.789 | | 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)=14.302 E(kin)=15.494 temperature=0.887 | | Etotal =17.446 grad(E)=0.187 E(BOND)=23.861 E(ANGL)=16.443 | | E(DIHE)=4.944 E(IMPR)=5.971 E(VDW )=45.102 E(ELEC)=60.274 | | E(HARM)=0.000 E(CDIH)=1.355 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 100 steps ----------------------------- | E(kin)+E(total)=-15824.162 E(kin)=2657.220 temperature=152.124 | | Etotal =-18481.382 grad(E)=19.831 E(BOND)=1332.408 E(ANGL)=844.637 | | E(DIHE)=2832.253 E(IMPR)=184.789 E(VDW )=1376.048 E(ELEC)=-25149.262 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=91.524 | | 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)=166.986 E(kin)=43.064 temperature=2.465 | | Etotal =128.927 grad(E)=0.367 E(BOND)=30.928 E(ANGL)=28.748 | | E(DIHE)=8.680 E(IMPR)=9.323 E(VDW )=40.758 E(ELEC)=104.854 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=4.758 | | 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 785938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16047.843 E(kin)=2615.442 temperature=149.733 | | Etotal =-18663.285 grad(E)=19.210 E(BOND)=1264.920 E(ANGL)=808.546 | | E(DIHE)=2835.303 E(IMPR)=170.664 E(VDW )=1416.495 E(ELEC)=-25263.666 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=96.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16012.752 E(kin)=2630.178 temperature=150.576 | | Etotal =-18642.931 grad(E)=19.484 E(BOND)=1306.311 E(ANGL)=809.701 | | E(DIHE)=2830.940 E(IMPR)=182.712 E(VDW )=1426.958 E(ELEC)=-25300.797 | | E(HARM)=0.000 E(CDIH)=7.596 E(NCS )=0.000 E(NOE )=93.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.987 E(kin)=16.244 temperature=0.930 | | Etotal =26.604 grad(E)=0.206 E(BOND)=19.211 E(ANGL)=15.499 | | E(DIHE)=3.811 E(IMPR)=5.571 E(VDW )=21.984 E(ELEC)=26.338 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=4.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15887.025 E(kin)=2648.206 temperature=151.608 | | Etotal =-18535.232 grad(E)=19.715 E(BOND)=1323.709 E(ANGL)=832.991 | | E(DIHE)=2831.815 E(IMPR)=184.097 E(VDW )=1393.018 E(ELEC)=-25199.774 | | E(HARM)=0.000 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=92.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.458 E(kin)=38.559 temperature=2.207 | | Etotal =130.831 grad(E)=0.362 E(BOND)=30.200 E(ANGL)=30.038 | | E(DIHE)=7.447 E(IMPR)=8.321 E(VDW )=42.948 E(ELEC)=112.533 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=4.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16017.940 E(kin)=2599.330 temperature=148.810 | | Etotal =-18617.270 grad(E)=19.545 E(BOND)=1301.205 E(ANGL)=816.948 | | E(DIHE)=2827.980 E(IMPR)=191.060 E(VDW )=1426.515 E(ELEC)=-25287.573 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=98.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16024.646 E(kin)=2616.490 temperature=149.793 | | Etotal =-18641.136 grad(E)=19.446 E(BOND)=1315.782 E(ANGL)=816.435 | | E(DIHE)=2839.010 E(IMPR)=181.936 E(VDW )=1440.573 E(ELEC)=-25334.558 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=94.016 | | 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)=9.470 E(kin)=16.306 temperature=0.933 | | Etotal =18.105 grad(E)=0.207 E(BOND)=26.153 E(ANGL)=14.791 | | E(DIHE)=4.569 E(IMPR)=7.714 E(VDW )=16.532 E(ELEC)=28.253 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15921.431 E(kin)=2640.277 temperature=151.154 | | Etotal =-18561.708 grad(E)=19.648 E(BOND)=1321.727 E(ANGL)=828.852 | | E(DIHE)=2833.614 E(IMPR)=183.556 E(VDW )=1404.907 E(ELEC)=-25233.470 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=92.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.663 E(kin)=37.016 temperature=2.119 | | Etotal =122.566 grad(E)=0.350 E(BOND)=29.442 E(ANGL)=27.978 | | E(DIHE)=7.518 E(IMPR)=8.227 E(VDW )=43.310 E(ELEC)=114.471 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=4.896 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.01820 0.02581 0.01066 ang. mom. [amu A/ps] : -59415.21526 18811.24603 -4278.63799 kin. ener. [Kcal/mol] : 0.38902 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16410.395 E(kin)=2170.808 temperature=124.278 | | Etotal =-18581.203 grad(E)=19.734 E(BOND)=1301.205 E(ANGL)=845.978 | | E(DIHE)=2827.980 E(IMPR)=198.098 E(VDW )=1426.515 E(ELEC)=-25287.573 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=98.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16879.441 E(kin)=2211.503 temperature=126.607 | | Etotal =-19090.945 grad(E)=18.289 E(BOND)=1197.703 E(ANGL)=737.064 | | E(DIHE)=2822.710 E(IMPR)=169.291 E(VDW )=1467.508 E(ELEC)=-25590.586 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=99.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16682.567 E(kin)=2241.246 temperature=128.310 | | Etotal =-18923.814 grad(E)=18.527 E(BOND)=1241.740 E(ANGL)=758.708 | | E(DIHE)=2832.556 E(IMPR)=169.374 E(VDW )=1457.172 E(ELEC)=-25484.144 | | E(HARM)=0.000 E(CDIH)=6.967 E(NCS )=0.000 E(NOE )=93.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.124 E(kin)=28.378 temperature=1.625 | | Etotal =129.896 grad(E)=0.360 E(BOND)=36.273 E(ANGL)=23.874 | | E(DIHE)=4.195 E(IMPR)=8.185 E(VDW )=8.762 E(ELEC)=85.707 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=6.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16975.613 E(kin)=2177.066 temperature=124.636 | | Etotal =-19152.679 grad(E)=17.705 E(BOND)=1190.569 E(ANGL)=718.589 | | E(DIHE)=2827.395 E(IMPR)=166.011 E(VDW )=1545.735 E(ELEC)=-25696.162 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=90.185 | | 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)=-16956.189 E(kin)=2193.389 temperature=125.570 | | Etotal =-19149.577 grad(E)=18.001 E(BOND)=1215.497 E(ANGL)=729.154 | | E(DIHE)=2824.783 E(IMPR)=160.269 E(VDW )=1519.056 E(ELEC)=-25696.799 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=91.938 | | 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)=27.540 E(kin)=21.156 temperature=1.211 | | Etotal =23.499 grad(E)=0.194 E(BOND)=24.573 E(ANGL)=13.795 | | E(DIHE)=3.430 E(IMPR)=6.795 E(VDW )=21.768 E(ELEC)=35.506 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=4.001 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16819.378 E(kin)=2217.318 temperature=126.940 | | Etotal =-19036.695 grad(E)=18.264 E(BOND)=1228.618 E(ANGL)=743.931 | | E(DIHE)=2828.670 E(IMPR)=164.821 E(VDW )=1488.114 E(ELEC)=-25590.472 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=92.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.704 E(kin)=34.627 temperature=1.982 | | Etotal =146.475 grad(E)=0.391 E(BOND)=33.644 E(ANGL)=24.464 | | E(DIHE)=5.458 E(IMPR)=8.793 E(VDW )=35.110 E(ELEC)=124.935 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17006.944 E(kin)=2178.845 temperature=124.738 | | Etotal =-19185.789 grad(E)=17.941 E(BOND)=1205.734 E(ANGL)=745.694 | | E(DIHE)=2815.898 E(IMPR)=161.182 E(VDW )=1541.776 E(ELEC)=-25756.587 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=94.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16991.326 E(kin)=2187.948 temperature=125.259 | | Etotal =-19179.274 grad(E)=17.949 E(BOND)=1213.853 E(ANGL)=726.861 | | E(DIHE)=2821.320 E(IMPR)=162.098 E(VDW )=1534.714 E(ELEC)=-25737.600 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=93.223 | | 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)=24.385 E(kin)=16.426 temperature=0.940 | | Etotal =27.740 grad(E)=0.151 E(BOND)=29.115 E(ANGL)=12.477 | | E(DIHE)=3.794 E(IMPR)=5.013 E(VDW )=8.820 E(ELEC)=28.618 | | E(HARM)=0.000 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=4.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16876.694 E(kin)=2207.528 temperature=126.380 | | Etotal =-19084.221 grad(E)=18.159 E(BOND)=1223.696 E(ANGL)=738.241 | | E(DIHE)=2826.220 E(IMPR)=163.913 E(VDW )=1503.647 E(ELEC)=-25639.515 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=92.992 | | 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 150 steps ----------------------- | E(kin)+E(total)=162.552 E(kin)=32.878 temperature=1.882 | | Etotal =138.120 grad(E)=0.363 E(BOND)=32.949 E(ANGL)=22.708 | | E(DIHE)=6.055 E(IMPR)=7.847 E(VDW )=36.473 E(ELEC)=124.456 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=5.110 | | 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 790849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17000.960 E(kin)=2200.530 temperature=125.979 | | Etotal =-19201.490 grad(E)=17.925 E(BOND)=1207.197 E(ANGL)=747.548 | | E(DIHE)=2816.618 E(IMPR)=165.016 E(VDW )=1520.672 E(ELEC)=-25751.819 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=87.999 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16990.663 E(kin)=2183.547 temperature=125.007 | | Etotal =-19174.210 grad(E)=17.913 E(BOND)=1215.531 E(ANGL)=731.044 | | E(DIHE)=2815.803 E(IMPR)=160.975 E(VDW )=1521.556 E(ELEC)=-25718.701 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=94.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.226 E(kin)=13.690 temperature=0.784 | | Etotal =14.406 grad(E)=0.122 E(BOND)=26.567 E(ANGL)=9.233 | | E(DIHE)=3.196 E(IMPR)=5.988 E(VDW )=13.962 E(ELEC)=24.967 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16905.186 E(kin)=2201.532 temperature=126.037 | | Etotal =-19106.719 grad(E)=18.097 E(BOND)=1221.655 E(ANGL)=736.442 | | E(DIHE)=2823.616 E(IMPR)=163.179 E(VDW )=1508.124 E(ELEC)=-25659.311 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=93.288 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.218 E(kin)=31.071 temperature=1.779 | | Etotal =126.008 grad(E)=0.337 E(BOND)=31.673 E(ANGL)=20.439 | | E(DIHE)=7.099 E(IMPR)=7.534 E(VDW )=33.266 E(ELEC)=113.791 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=4.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00953 0.02903 -0.00314 ang. mom. [amu A/ps] :-126155.76983 -28988.64382-136622.53927 kin. ener. [Kcal/mol] : 0.33037 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17435.366 E(kin)=1741.263 temperature=99.686 | | Etotal =-19176.629 grad(E)=18.060 E(BOND)=1207.197 E(ANGL)=772.409 | | E(DIHE)=2816.618 E(IMPR)=165.016 E(VDW )=1520.672 E(ELEC)=-25751.819 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=87.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17890.634 E(kin)=1767.057 temperature=101.163 | | Etotal =-19657.691 grad(E)=16.301 E(BOND)=1133.079 E(ANGL)=631.673 | | E(DIHE)=2822.501 E(IMPR)=130.667 E(VDW )=1592.310 E(ELEC)=-26068.164 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=95.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17707.702 E(kin)=1802.290 temperature=103.180 | | Etotal =-19509.993 grad(E)=16.636 E(BOND)=1138.337 E(ANGL)=658.004 | | E(DIHE)=2820.961 E(IMPR)=142.463 E(VDW )=1544.493 E(ELEC)=-25915.092 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=94.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.230 E(kin)=25.758 temperature=1.475 | | Etotal =117.851 grad(E)=0.363 E(BOND)=19.073 E(ANGL)=24.835 | | E(DIHE)=3.964 E(IMPR)=7.654 E(VDW )=29.359 E(ELEC)=110.190 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=5.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17966.899 E(kin)=1769.521 temperature=101.304 | | Etotal =-19736.420 grad(E)=15.922 E(BOND)=1107.188 E(ANGL)=626.065 | | E(DIHE)=2813.592 E(IMPR)=139.687 E(VDW )=1606.325 E(ELEC)=-26128.894 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=93.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17939.076 E(kin)=1755.745 temperature=100.515 | | Etotal =-19694.821 grad(E)=16.122 E(BOND)=1113.942 E(ANGL)=633.538 | | E(DIHE)=2815.996 E(IMPR)=136.382 E(VDW )=1626.751 E(ELEC)=-26119.824 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=92.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.362 E(kin)=12.050 temperature=0.690 | | Etotal =17.170 grad(E)=0.117 E(BOND)=16.392 E(ANGL)=11.545 | | E(DIHE)=2.784 E(IMPR)=5.280 E(VDW )=13.469 E(ELEC)=23.682 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17823.389 E(kin)=1779.018 temperature=101.848 | | Etotal =-19602.407 grad(E)=16.379 E(BOND)=1126.140 E(ANGL)=645.771 | | E(DIHE)=2818.479 E(IMPR)=139.423 E(VDW )=1585.622 E(ELEC)=-26017.458 | | E(HARM)=0.000 E(CDIH)=6.189 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 100 steps ----------------------- | E(kin)+E(total)=151.041 E(kin)=30.756 temperature=1.761 | | Etotal =125.029 grad(E)=0.372 E(BOND)=21.564 E(ANGL)=22.906 | | E(DIHE)=4.230 E(IMPR)=7.244 E(VDW )=47.045 E(ELEC)=129.731 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=5.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17990.667 E(kin)=1761.575 temperature=100.849 | | Etotal =-19752.242 grad(E)=15.902 E(BOND)=1103.783 E(ANGL)=620.334 | | E(DIHE)=2819.114 E(IMPR)=133.448 E(VDW )=1618.398 E(ELEC)=-26150.745 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=96.826 | | 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)=-17980.131 E(kin)=1749.611 temperature=100.164 | | Etotal =-19729.742 grad(E)=16.038 E(BOND)=1106.531 E(ANGL)=627.068 | | E(DIHE)=2818.599 E(IMPR)=136.574 E(VDW )=1604.059 E(ELEC)=-26123.239 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=93.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.027 E(kin)=12.134 temperature=0.695 | | Etotal =13.155 grad(E)=0.130 E(BOND)=15.724 E(ANGL)=10.432 | | E(DIHE)=2.870 E(IMPR)=4.926 E(VDW )=18.786 E(ELEC)=27.987 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=4.590 | | 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)=-17875.637 E(kin)=1769.215 temperature=101.287 | | Etotal =-19644.852 grad(E)=16.265 E(BOND)=1119.603 E(ANGL)=639.537 | | E(DIHE)=2818.519 E(IMPR)=138.473 E(VDW )=1591.767 E(ELEC)=-26052.718 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=93.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.808 E(kin)=29.528 temperature=1.690 | | Etotal =118.669 grad(E)=0.352 E(BOND)=21.860 E(ANGL)=21.536 | | E(DIHE)=3.831 E(IMPR)=6.699 E(VDW )=40.850 E(ELEC)=118.185 | | E(HARM)=0.000 E(CDIH)=1.179 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 794912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17961.696 E(kin)=1742.554 temperature=99.760 | | Etotal =-19704.249 grad(E)=16.029 E(BOND)=1111.547 E(ANGL)=644.513 | | E(DIHE)=2819.793 E(IMPR)=137.750 E(VDW )=1562.844 E(ELEC)=-26081.902 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=95.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17977.182 E(kin)=1742.785 temperature=99.774 | | Etotal =-19719.967 grad(E)=16.042 E(BOND)=1104.373 E(ANGL)=627.760 | | E(DIHE)=2826.257 E(IMPR)=137.175 E(VDW )=1579.922 E(ELEC)=-26094.514 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=92.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.211 E(kin)=7.727 temperature=0.442 | | Etotal =12.362 grad(E)=0.087 E(BOND)=14.554 E(ANGL)=8.624 | | E(DIHE)=3.741 E(IMPR)=4.735 E(VDW )=8.987 E(ELEC)=17.196 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=5.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17901.023 E(kin)=1762.608 temperature=100.908 | | Etotal =-19663.631 grad(E)=16.209 E(BOND)=1115.796 E(ANGL)=636.593 | | E(DIHE)=2820.453 E(IMPR)=138.148 E(VDW )=1588.806 E(ELEC)=-26063.167 | | E(HARM)=0.000 E(CDIH)=6.420 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)=132.174 E(kin)=28.281 temperature=1.619 | | Etotal =107.972 grad(E)=0.323 E(BOND)=21.327 E(ANGL)=19.810 | | E(DIHE)=5.073 E(IMPR)=6.291 E(VDW )=36.028 E(ELEC)=104.294 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=5.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.01601 -0.01846 0.00793 ang. mom. [amu A/ps] : 151227.36282 -15881.61829 45526.10057 kin. ener. [Kcal/mol] : 0.23112 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18386.094 E(kin)=1318.155 temperature=75.464 | | Etotal =-19704.249 grad(E)=16.029 E(BOND)=1111.547 E(ANGL)=644.513 | | E(DIHE)=2819.793 E(IMPR)=137.750 E(VDW )=1562.844 E(ELEC)=-26081.902 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=95.980 | | 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 796529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18875.678 E(kin)=1312.084 temperature=75.116 | | Etotal =-20187.763 grad(E)=14.129 E(BOND)=1024.606 E(ANGL)=544.343 | | E(DIHE)=2814.902 E(IMPR)=110.804 E(VDW )=1647.029 E(ELEC)=-26431.279 | | E(HARM)=0.000 E(CDIH)=6.541 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18695.060 E(kin)=1369.372 temperature=78.396 | | Etotal =-20064.431 grad(E)=14.332 E(BOND)=1024.036 E(ANGL)=555.529 | | E(DIHE)=2820.060 E(IMPR)=121.059 E(VDW )=1578.595 E(ELEC)=-26262.305 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=92.700 | | 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)=148.679 E(kin)=33.277 temperature=1.905 | | Etotal =122.897 grad(E)=0.485 E(BOND)=18.990 E(ANGL)=24.624 | | E(DIHE)=3.123 E(IMPR)=7.060 E(VDW )=24.813 E(ELEC)=103.861 | | E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=2.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18930.050 E(kin)=1316.039 temperature=75.343 | | Etotal =-20246.089 grad(E)=13.653 E(BOND)=1015.258 E(ANGL)=526.489 | | E(DIHE)=2806.333 E(IMPR)=125.567 E(VDW )=1700.539 E(ELEC)=-26519.332 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=93.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18899.736 E(kin)=1316.271 temperature=75.356 | | Etotal =-20216.007 grad(E)=13.842 E(BOND)=1008.592 E(ANGL)=531.996 | | E(DIHE)=2810.949 E(IMPR)=115.767 E(VDW )=1696.734 E(ELEC)=-26478.832 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=92.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.820 E(kin)=10.202 temperature=0.584 | | Etotal =20.504 grad(E)=0.128 E(BOND)=11.981 E(ANGL)=9.657 | | E(DIHE)=2.757 E(IMPR)=4.676 E(VDW )=12.298 E(ELEC)=30.450 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=3.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18797.398 E(kin)=1342.821 temperature=76.876 | | Etotal =-20140.219 grad(E)=14.087 E(BOND)=1016.314 E(ANGL)=543.763 | | E(DIHE)=2815.505 E(IMPR)=118.413 E(VDW )=1637.665 E(ELEC)=-26370.568 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=92.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.198 E(kin)=36.203 temperature=2.073 | | Etotal =116.215 grad(E)=0.431 E(BOND)=17.655 E(ANGL)=22.097 | | E(DIHE)=5.425 E(IMPR)=6.547 E(VDW )=62.231 E(ELEC)=132.583 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=3.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18920.199 E(kin)=1325.300 temperature=75.873 | | Etotal =-20245.498 grad(E)=13.759 E(BOND)=1004.397 E(ANGL)=528.771 | | E(DIHE)=2817.956 E(IMPR)=111.300 E(VDW )=1690.584 E(ELEC)=-26490.461 | | E(HARM)=0.000 E(CDIH)=4.027 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18928.528 E(kin)=1309.252 temperature=74.954 | | Etotal =-20237.780 grad(E)=13.777 E(BOND)=1008.334 E(ANGL)=527.990 | | E(DIHE)=2809.687 E(IMPR)=115.775 E(VDW )=1697.010 E(ELEC)=-26494.010 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=91.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.385 E(kin)=10.032 temperature=0.574 | | Etotal =11.853 grad(E)=0.104 E(BOND)=12.967 E(ANGL)=10.241 | | E(DIHE)=2.784 E(IMPR)=4.996 E(VDW )=5.465 E(ELEC)=17.251 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=2.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18841.108 E(kin)=1331.631 temperature=76.235 | | Etotal =-20172.739 grad(E)=13.984 E(BOND)=1013.654 E(ANGL)=538.505 | | E(DIHE)=2813.565 E(IMPR)=117.533 E(VDW )=1657.446 E(ELEC)=-26411.715 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=92.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.219 E(kin)=34.025 temperature=1.948 | | Etotal =105.669 grad(E)=0.386 E(BOND)=16.674 E(ANGL)=20.390 | | E(DIHE)=5.452 E(IMPR)=6.200 E(VDW )=58.089 E(ELEC)=123.305 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=2.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18901.387 E(kin)=1311.944 temperature=75.108 | | Etotal =-20213.331 grad(E)=13.811 E(BOND)=1002.287 E(ANGL)=540.501 | | E(DIHE)=2809.615 E(IMPR)=120.797 E(VDW )=1631.300 E(ELEC)=-26411.823 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=91.045 | | 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)=-18919.343 E(kin)=1307.471 temperature=74.852 | | Etotal =-20226.815 grad(E)=13.796 E(BOND)=1007.598 E(ANGL)=532.606 | | E(DIHE)=2813.563 E(IMPR)=115.171 E(VDW )=1655.577 E(ELEC)=-26445.930 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=90.244 | | 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)=6.798 E(kin)=9.421 temperature=0.539 | | Etotal =12.444 grad(E)=0.101 E(BOND)=9.360 E(ANGL)=8.849 | | E(DIHE)=4.144 E(IMPR)=4.232 E(VDW )=24.219 E(ELEC)=37.053 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=5.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18860.667 E(kin)=1325.591 temperature=75.889 | | Etotal =-20186.258 grad(E)=13.937 E(BOND)=1012.140 E(ANGL)=537.031 | | E(DIHE)=2813.565 E(IMPR)=116.943 E(VDW )=1656.979 E(ELEC)=-26420.269 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=91.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.952 E(kin)=31.622 temperature=1.810 | | Etotal =94.665 grad(E)=0.347 E(BOND)=15.404 E(ANGL)=18.382 | | E(DIHE)=5.156 E(IMPR)=5.861 E(VDW )=51.750 E(ELEC)=109.389 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=3.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : -0.01077 0.01601 0.00003 ang. mom. [amu A/ps] : 14307.67360 74143.53325 31745.43049 kin. ener. [Kcal/mol] : 0.13032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19330.417 E(kin)=882.914 temperature=50.546 | | Etotal =-20213.331 grad(E)=13.811 E(BOND)=1002.287 E(ANGL)=540.501 | | E(DIHE)=2809.615 E(IMPR)=120.797 E(VDW )=1631.300 E(ELEC)=-26411.823 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=91.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19798.380 E(kin)=889.461 temperature=50.921 | | Etotal =-20687.841 grad(E)=11.336 E(BOND)=910.121 E(ANGL)=442.184 | | E(DIHE)=2805.075 E(IMPR)=93.311 E(VDW )=1686.746 E(ELEC)=-26720.443 | | E(HARM)=0.000 E(CDIH)=4.132 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19628.493 E(kin)=930.177 temperature=53.252 | | Etotal =-20558.670 grad(E)=11.801 E(BOND)=916.751 E(ANGL)=458.863 | | E(DIHE)=2803.877 E(IMPR)=95.860 E(VDW )=1623.130 E(ELEC)=-26552.303 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=90.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.796 E(kin)=32.780 temperature=1.877 | | Etotal =118.722 grad(E)=0.547 E(BOND)=24.731 E(ANGL)=18.648 | | E(DIHE)=2.855 E(IMPR)=5.940 E(VDW )=27.064 E(ELEC)=88.117 | | E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=2.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19855.962 E(kin)=880.296 temperature=50.396 | | Etotal =-20736.258 grad(E)=11.085 E(BOND)=925.234 E(ANGL)=426.692 | | E(DIHE)=2807.058 E(IMPR)=93.953 E(VDW )=1723.854 E(ELEC)=-26810.450 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=92.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19832.813 E(kin)=880.002 temperature=50.380 | | Etotal =-20712.815 grad(E)=11.198 E(BOND)=900.842 E(ANGL)=428.586 | | E(DIHE)=2804.537 E(IMPR)=91.566 E(VDW )=1712.003 E(ELEC)=-26744.080 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=89.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.074 E(kin)=9.022 temperature=0.517 | | Etotal =16.078 grad(E)=0.188 E(BOND)=17.056 E(ANGL)=8.161 | | E(DIHE)=1.629 E(IMPR)=3.204 E(VDW )=10.683 E(ELEC)=24.176 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=2.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19730.653 E(kin)=905.089 temperature=51.816 | | Etotal =-20635.743 grad(E)=11.500 E(BOND)=908.797 E(ANGL)=443.725 | | E(DIHE)=2804.207 E(IMPR)=93.713 E(VDW )=1667.567 E(ELEC)=-26648.191 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=89.915 | | 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)=144.530 E(kin)=34.747 temperature=1.989 | | Etotal =114.529 grad(E)=0.508 E(BOND)=22.683 E(ANGL)=20.889 | | E(DIHE)=2.348 E(IMPR)=5.233 E(VDW )=48.968 E(ELEC)=115.625 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=2.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19845.278 E(kin)=871.507 temperature=49.893 | | Etotal =-20716.785 grad(E)=11.126 E(BOND)=920.953 E(ANGL)=423.754 | | E(DIHE)=2806.539 E(IMPR)=88.813 E(VDW )=1722.929 E(ELEC)=-26775.830 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=91.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19856.316 E(kin)=871.884 temperature=49.915 | | Etotal =-20728.200 grad(E)=11.126 E(BOND)=900.254 E(ANGL)=428.982 | | E(DIHE)=2808.262 E(IMPR)=91.316 E(VDW )=1752.826 E(ELEC)=-26802.217 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=87.270 | | 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)=4.440 E(kin)=6.435 temperature=0.368 | | Etotal =8.336 grad(E)=0.079 E(BOND)=15.012 E(ANGL)=6.254 | | E(DIHE)=2.513 E(IMPR)=2.313 E(VDW )=13.543 E(ELEC)=21.275 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=4.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19772.541 E(kin)=894.021 temperature=51.182 | | Etotal =-20666.562 grad(E)=11.375 E(BOND)=905.949 E(ANGL)=438.810 | | E(DIHE)=2805.559 E(IMPR)=92.914 E(VDW )=1695.986 E(ELEC)=-26699.533 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=89.033 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.067 E(kin)=32.615 temperature=1.867 | | Etotal =103.283 grad(E)=0.453 E(BOND)=20.841 E(ANGL)=18.768 | | E(DIHE)=3.071 E(IMPR)=4.617 E(VDW )=57.228 E(ELEC)=119.731 | | E(HARM)=0.000 E(CDIH)=0.699 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 802331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19811.975 E(kin)=859.189 temperature=49.188 | | Etotal =-20671.164 grad(E)=11.440 E(BOND)=915.898 E(ANGL)=444.296 | | E(DIHE)=2804.302 E(IMPR)=99.085 E(VDW )=1722.396 E(ELEC)=-26752.912 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=91.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19833.343 E(kin)=869.202 temperature=49.761 | | Etotal =-20702.545 grad(E)=11.203 E(BOND)=900.431 E(ANGL)=435.760 | | E(DIHE)=2803.947 E(IMPR)=91.379 E(VDW )=1716.382 E(ELEC)=-26744.714 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=89.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.835 E(kin)=5.231 temperature=0.299 | | Etotal =12.033 grad(E)=0.085 E(BOND)=16.387 E(ANGL)=6.069 | | E(DIHE)=2.626 E(IMPR)=3.923 E(VDW )=5.644 E(ELEC)=14.627 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=2.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19787.741 E(kin)=887.816 temperature=50.827 | | Etotal =-20675.557 grad(E)=11.332 E(BOND)=904.570 E(ANGL)=438.048 | | E(DIHE)=2805.156 E(IMPR)=92.530 E(VDW )=1701.085 E(ELEC)=-26710.829 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=89.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.448 E(kin)=30.334 temperature=1.737 | | Etotal =90.992 grad(E)=0.402 E(BOND)=19.965 E(ANGL)=16.587 | | E(DIHE)=3.047 E(IMPR)=4.503 E(VDW )=50.421 E(ELEC)=105.773 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.01188 0.00653 0.01516 ang. mom. [amu A/ps] : 21364.56715 6483.20226 55022.30370 kin. ener. [Kcal/mol] : 0.14489 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20229.927 E(kin)=441.237 temperature=25.261 | | Etotal =-20671.164 grad(E)=11.440 E(BOND)=915.898 E(ANGL)=444.296 | | E(DIHE)=2804.302 E(IMPR)=99.085 E(VDW )=1722.396 E(ELEC)=-26752.912 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=91.587 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20716.205 E(kin)=454.892 temperature=26.042 | | Etotal =-21171.097 grad(E)=8.024 E(BOND)=810.456 E(ANGL)=338.614 | | E(DIHE)=2804.308 E(IMPR)=69.586 E(VDW )=1711.425 E(ELEC)=-26995.707 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=86.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20542.647 E(kin)=495.921 temperature=28.391 | | Etotal =-21038.568 grad(E)=8.620 E(BOND)=810.715 E(ANGL)=363.348 | | E(DIHE)=2802.269 E(IMPR)=74.582 E(VDW )=1690.840 E(ELEC)=-26872.348 | | E(HARM)=0.000 E(CDIH)=3.892 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.284 E(kin)=33.940 temperature=1.943 | | Etotal =119.311 grad(E)=0.722 E(BOND)=22.917 E(ANGL)=21.029 | | E(DIHE)=1.495 E(IMPR)=6.322 E(VDW )=12.621 E(ELEC)=73.028 | | E(HARM)=0.000 E(CDIH)=0.448 E(NCS )=0.000 E(NOE )=1.627 | | 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 803284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20773.498 E(kin)=438.499 temperature=25.104 | | Etotal =-21211.996 grad(E)=7.619 E(BOND)=823.048 E(ANGL)=329.278 | | E(DIHE)=2802.498 E(IMPR)=69.378 E(VDW )=1776.904 E(ELEC)=-27103.988 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=87.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20753.516 E(kin)=443.142 temperature=25.370 | | Etotal =-21196.658 grad(E)=7.749 E(BOND)=792.450 E(ANGL)=336.574 | | E(DIHE)=2804.134 E(IMPR)=71.572 E(VDW )=1764.880 E(ELEC)=-27056.724 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=86.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.989 E(kin)=8.301 temperature=0.475 | | Etotal =14.148 grad(E)=0.216 E(BOND)=14.286 E(ANGL)=5.842 | | E(DIHE)=1.024 E(IMPR)=2.210 E(VDW )=23.032 E(ELEC)=34.842 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=1.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20648.082 E(kin)=469.532 temperature=26.880 | | Etotal =-21117.613 grad(E)=8.185 E(BOND)=801.582 E(ANGL)=349.961 | | E(DIHE)=2803.202 E(IMPR)=73.077 E(VDW )=1727.860 E(ELEC)=-26964.536 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=87.251 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.577 E(kin)=36.150 temperature=2.070 | | Etotal =116.042 grad(E)=0.689 E(BOND)=21.167 E(ANGL)=20.430 | | E(DIHE)=1.585 E(IMPR)=4.969 E(VDW )=41.417 E(ELEC)=108.500 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=1.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20767.005 E(kin)=441.759 temperature=25.290 | | Etotal =-21208.765 grad(E)=7.601 E(BOND)=801.329 E(ANGL)=339.137 | | E(DIHE)=2796.683 E(IMPR)=69.251 E(VDW )=1783.540 E(ELEC)=-27089.635 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=87.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20773.163 E(kin)=435.945 temperature=24.958 | | Etotal =-21209.108 grad(E)=7.672 E(BOND)=791.357 E(ANGL)=335.546 | | E(DIHE)=2798.736 E(IMPR)=68.924 E(VDW )=1784.444 E(ELEC)=-27077.697 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=85.978 | | 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)=2.254 E(kin)=5.460 temperature=0.313 | | Etotal =6.028 grad(E)=0.119 E(BOND)=12.173 E(ANGL)=4.776 | | E(DIHE)=1.743 E(IMPR)=1.820 E(VDW )=9.905 E(ELEC)=13.353 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=1.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20689.775 E(kin)=458.336 temperature=26.239 | | Etotal =-21148.112 grad(E)=8.014 E(BOND)=798.174 E(ANGL)=345.156 | | E(DIHE)=2801.713 E(IMPR)=71.693 E(VDW )=1746.721 E(ELEC)=-27002.256 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=86.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.890 E(kin)=33.643 temperature=1.926 | | Etotal =104.161 grad(E)=0.616 E(BOND)=19.270 E(ANGL)=18.222 | | E(DIHE)=2.668 E(IMPR)=4.626 E(VDW )=43.449 E(ELEC)=103.698 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=1.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20738.844 E(kin)=425.595 temperature=24.365 | | Etotal =-21164.439 grad(E)=8.006 E(BOND)=809.821 E(ANGL)=349.409 | | E(DIHE)=2795.411 E(IMPR)=71.356 E(VDW )=1743.753 E(ELEC)=-27024.825 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=87.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20757.025 E(kin)=433.042 temperature=24.791 | | Etotal =-21190.068 grad(E)=7.745 E(BOND)=790.696 E(ANGL)=339.599 | | E(DIHE)=2796.036 E(IMPR)=68.198 E(VDW )=1758.258 E(ELEC)=-27033.606 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=87.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.838 E(kin)=4.189 temperature=0.240 | | Etotal =11.117 grad(E)=0.099 E(BOND)=10.900 E(ANGL)=3.351 | | E(DIHE)=1.270 E(IMPR)=1.845 E(VDW )=11.486 E(ELEC)=22.173 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=2.328 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20706.588 E(kin)=452.013 temperature=25.877 | | Etotal =-21158.601 grad(E)=7.947 E(BOND)=796.305 E(ANGL)=343.767 | | E(DIHE)=2800.294 E(IMPR)=70.819 E(VDW )=1749.606 E(ELEC)=-27010.094 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=86.959 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.474 E(kin)=31.196 temperature=1.786 | | Etotal =92.185 grad(E)=0.548 E(BOND)=17.851 E(ANGL)=16.051 | | E(DIHE)=3.433 E(IMPR)=4.381 E(VDW )=38.390 E(ELEC)=91.499 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=2.091 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17086 1.87364 36.48412 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21164.439 grad(E)=8.006 E(BOND)=809.821 E(ANGL)=349.409 | | E(DIHE)=2795.411 E(IMPR)=71.356 E(VDW )=1743.753 E(ELEC)=-27024.825 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=87.803 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21172.326 grad(E)=7.770 E(BOND)=806.058 E(ANGL)=346.108 | | E(DIHE)=2795.336 E(IMPR)=70.693 E(VDW )=1743.641 E(ELEC)=-27024.771 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=87.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21232.660 grad(E)=5.778 E(BOND)=776.424 E(ANGL)=321.401 | | E(DIHE)=2794.701 E(IMPR)=65.980 E(VDW )=1742.710 E(ELEC)=-27024.283 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=87.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21299.779 grad(E)=4.269 E(BOND)=734.766 E(ANGL)=299.499 | | E(DIHE)=2793.433 E(IMPR)=64.416 E(VDW )=1740.929 E(ELEC)=-27022.986 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=87.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21326.939 grad(E)=5.993 E(BOND)=708.096 E(ANGL)=290.286 | | E(DIHE)=2793.894 E(IMPR)=73.020 E(VDW )=1739.186 E(ELEC)=-27021.426 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=87.388 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21329.509 grad(E)=4.531 E(BOND)=712.387 E(ANGL)=291.911 | | E(DIHE)=2793.765 E(IMPR)=64.641 E(VDW )=1739.543 E(ELEC)=-27021.781 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=87.376 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21363.630 grad(E)=2.326 E(BOND)=696.440 E(ANGL)=282.309 | | E(DIHE)=2794.426 E(IMPR)=56.381 E(VDW )=1737.525 E(ELEC)=-27020.742 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=87.519 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21364.387 grad(E)=2.613 E(BOND)=695.838 E(ANGL)=281.545 | | E(DIHE)=2794.562 E(IMPR)=56.953 E(VDW )=1737.224 E(ELEC)=-27020.564 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=87.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21377.758 grad(E)=2.318 E(BOND)=690.847 E(ANGL)=278.037 | | E(DIHE)=2794.126 E(IMPR)=54.917 E(VDW )=1735.733 E(ELEC)=-27021.439 | | E(HARM)=0.000 E(CDIH)=2.444 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21378.076 grad(E)=2.695 E(BOND)=690.323 E(ANGL)=277.659 | | E(DIHE)=2794.066 E(IMPR)=55.970 E(VDW )=1735.480 E(ELEC)=-27021.597 | | E(HARM)=0.000 E(CDIH)=2.440 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21390.976 grad(E)=3.166 E(BOND)=685.300 E(ANGL)=273.802 | | E(DIHE)=2793.813 E(IMPR)=57.169 E(VDW )=1733.106 E(ELEC)=-27024.215 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=87.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21391.019 grad(E)=2.990 E(BOND)=685.423 E(ANGL)=273.927 | | E(DIHE)=2793.825 E(IMPR)=56.607 E(VDW )=1733.227 E(ELEC)=-27024.073 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=87.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21408.171 grad(E)=1.791 E(BOND)=682.182 E(ANGL)=270.423 | | E(DIHE)=2794.016 E(IMPR)=52.262 E(VDW )=1731.049 E(ELEC)=-27028.107 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=87.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21410.199 grad(E)=2.230 E(BOND)=682.391 E(ANGL)=269.859 | | E(DIHE)=2794.170 E(IMPR)=53.271 E(VDW )=1730.142 E(ELEC)=-27030.038 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=87.550 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21423.888 grad(E)=1.937 E(BOND)=680.260 E(ANGL)=266.484 | | E(DIHE)=2794.539 E(IMPR)=52.796 E(VDW )=1728.335 E(ELEC)=-27036.183 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=87.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21425.072 grad(E)=2.552 E(BOND)=680.774 E(ANGL)=265.961 | | E(DIHE)=2794.710 E(IMPR)=54.453 E(VDW )=1727.728 E(ELEC)=-27038.586 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=87.501 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21439.062 grad(E)=2.929 E(BOND)=683.547 E(ANGL)=262.980 | | E(DIHE)=2794.738 E(IMPR)=55.104 E(VDW )=1725.370 E(ELEC)=-27050.664 | | E(HARM)=0.000 E(CDIH)=2.380 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21439.111 grad(E)=2.762 E(BOND)=683.232 E(ANGL)=263.042 | | E(DIHE)=2794.733 E(IMPR)=54.535 E(VDW )=1725.479 E(ELEC)=-27049.993 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=87.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21456.483 grad(E)=1.960 E(BOND)=686.013 E(ANGL)=261.009 | | E(DIHE)=2794.226 E(IMPR)=53.117 E(VDW )=1723.468 E(ELEC)=-27064.194 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=87.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21457.516 grad(E)=2.421 E(BOND)=688.100 E(ANGL)=261.345 | | E(DIHE)=2794.093 E(IMPR)=54.577 E(VDW )=1723.020 E(ELEC)=-27068.592 | | E(HARM)=0.000 E(CDIH)=2.390 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21468.284 grad(E)=3.110 E(BOND)=691.454 E(ANGL)=261.424 | | E(DIHE)=2794.165 E(IMPR)=55.949 E(VDW )=1722.124 E(ELEC)=-27083.290 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=87.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21468.933 grad(E)=2.468 E(BOND)=690.173 E(ANGL)=261.134 | | E(DIHE)=2794.141 E(IMPR)=53.972 E(VDW )=1722.218 E(ELEC)=-27080.463 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=87.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21478.395 grad(E)=2.053 E(BOND)=693.712 E(ANGL)=260.646 | | E(DIHE)=2794.000 E(IMPR)=52.924 E(VDW )=1721.981 E(ELEC)=-27091.462 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=87.665 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21478.681 grad(E)=1.716 E(BOND)=692.731 E(ANGL)=260.489 | | E(DIHE)=2794.015 E(IMPR)=52.167 E(VDW )=1721.970 E(ELEC)=-27089.856 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=87.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21485.292 grad(E)=1.215 E(BOND)=692.565 E(ANGL)=259.511 | | E(DIHE)=2793.813 E(IMPR)=51.021 E(VDW )=1721.684 E(ELEC)=-27093.652 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=87.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21486.576 grad(E)=1.674 E(BOND)=693.325 E(ANGL)=259.398 | | E(DIHE)=2793.703 E(IMPR)=51.893 E(VDW )=1721.571 E(ELEC)=-27096.216 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=87.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21494.488 grad(E)=2.218 E(BOND)=692.086 E(ANGL)=258.397 | | E(DIHE)=2793.718 E(IMPR)=52.351 E(VDW )=1721.124 E(ELEC)=-27101.895 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=87.412 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21494.509 grad(E)=2.338 E(BOND)=692.110 E(ANGL)=258.406 | | E(DIHE)=2793.721 E(IMPR)=52.614 E(VDW )=1721.111 E(ELEC)=-27102.205 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=87.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21502.007 grad(E)=1.942 E(BOND)=691.057 E(ANGL)=258.777 | | E(DIHE)=2793.558 E(IMPR)=51.812 E(VDW )=1720.993 E(ELEC)=-27107.967 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=87.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21502.030 grad(E)=1.837 E(BOND)=691.037 E(ANGL)=258.705 | | E(DIHE)=2793.565 E(IMPR)=51.584 E(VDW )=1720.987 E(ELEC)=-27107.668 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=87.305 | | 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= 0.0002 ----------------------- | Etotal =-21509.022 grad(E)=1.170 E(BOND)=688.431 E(ANGL)=258.572 | | E(DIHE)=2793.144 E(IMPR)=50.723 E(VDW )=1720.995 E(ELEC)=-27110.600 | | E(HARM)=0.000 E(CDIH)=2.409 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= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21511.417 grad(E)=1.441 E(BOND)=687.512 E(ANGL)=259.370 | | E(DIHE)=2792.759 E(IMPR)=51.613 E(VDW )=1721.186 E(ELEC)=-27113.583 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=87.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21516.205 grad(E)=1.935 E(BOND)=685.371 E(ANGL)=258.377 | | E(DIHE)=2792.876 E(IMPR)=52.336 E(VDW )=1721.488 E(ELEC)=-27116.391 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=87.352 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21516.350 grad(E)=1.639 E(BOND)=685.473 E(ANGL)=258.403 | | E(DIHE)=2792.853 E(IMPR)=51.748 E(VDW )=1721.426 E(ELEC)=-27115.981 | | E(HARM)=0.000 E(CDIH)=2.385 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.689 grad(E)=1.671 E(BOND)=684.436 E(ANGL)=257.381 | | E(DIHE)=2793.102 E(IMPR)=51.914 E(VDW )=1721.778 E(ELEC)=-27119.012 | | E(HARM)=0.000 E(CDIH)=2.426 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21520.753 grad(E)=1.482 E(BOND)=684.454 E(ANGL)=257.418 | | E(DIHE)=2793.073 E(IMPR)=51.551 E(VDW )=1721.729 E(ELEC)=-27118.688 | | E(HARM)=0.000 E(CDIH)=2.419 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21526.261 grad(E)=1.068 E(BOND)=683.993 E(ANGL)=256.515 | | E(DIHE)=2793.121 E(IMPR)=50.915 E(VDW )=1722.121 E(ELEC)=-27122.515 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=87.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21528.345 grad(E)=1.542 E(BOND)=684.728 E(ANGL)=256.417 | | E(DIHE)=2793.228 E(IMPR)=51.798 E(VDW )=1722.699 E(ELEC)=-27126.706 | | E(HARM)=0.000 E(CDIH)=2.455 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21531.890 grad(E)=2.740 E(BOND)=686.682 E(ANGL)=257.232 | | E(DIHE)=2793.488 E(IMPR)=54.434 E(VDW )=1724.601 E(ELEC)=-27137.577 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=86.758 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21533.298 grad(E)=1.705 E(BOND)=685.545 E(ANGL)=256.616 | | E(DIHE)=2793.363 E(IMPR)=51.800 E(VDW )=1723.873 E(ELEC)=-27133.807 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=86.849 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.118 grad(E)=1.622 E(BOND)=686.960 E(ANGL)=256.764 | | E(DIHE)=2793.635 E(IMPR)=51.307 E(VDW )=1725.554 E(ELEC)=-27141.513 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=86.635 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21538.121 grad(E)=1.579 E(BOND)=686.897 E(ANGL)=256.743 | | E(DIHE)=2793.627 E(IMPR)=51.239 E(VDW )=1725.507 E(ELEC)=-27141.311 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=86.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21542.979 grad(E)=1.281 E(BOND)=688.006 E(ANGL)=255.997 | | E(DIHE)=2793.859 E(IMPR)=50.673 E(VDW )=1727.036 E(ELEC)=-27147.563 | | E(HARM)=0.000 E(CDIH)=2.599 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21543.126 grad(E)=1.511 E(BOND)=688.426 E(ANGL)=255.963 | | E(DIHE)=2793.917 E(IMPR)=51.057 E(VDW )=1727.378 E(ELEC)=-27148.851 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=86.370 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21547.475 grad(E)=1.455 E(BOND)=689.578 E(ANGL)=254.958 | | E(DIHE)=2794.075 E(IMPR)=51.095 E(VDW )=1729.344 E(ELEC)=-27155.228 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=86.060 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21547.485 grad(E)=1.386 E(BOND)=689.479 E(ANGL)=254.975 | | E(DIHE)=2794.067 E(IMPR)=50.966 E(VDW )=1729.247 E(ELEC)=-27154.935 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=86.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21551.963 grad(E)=0.973 E(BOND)=689.947 E(ANGL)=254.495 | | E(DIHE)=2794.028 E(IMPR)=50.032 E(VDW )=1731.095 E(ELEC)=-27159.954 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=85.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21552.189 grad(E)=1.183 E(BOND)=690.377 E(ANGL)=254.534 | | E(DIHE)=2794.038 E(IMPR)=50.261 E(VDW )=1731.646 E(ELEC)=-27161.357 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=85.718 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21555.932 grad(E)=1.339 E(BOND)=690.617 E(ANGL)=254.419 | | E(DIHE)=2793.763 E(IMPR)=50.676 E(VDW )=1733.656 E(ELEC)=-27167.050 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=85.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21555.964 grad(E)=1.470 E(BOND)=690.732 E(ANGL)=254.464 | | E(DIHE)=2793.737 E(IMPR)=50.905 E(VDW )=1733.871 E(ELEC)=-27167.631 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=85.412 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21558.819 grad(E)=1.606 E(BOND)=691.246 E(ANGL)=254.852 | | E(DIHE)=2793.547 E(IMPR)=51.303 E(VDW )=1736.038 E(ELEC)=-27173.518 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=85.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21558.999 grad(E)=1.259 E(BOND)=691.023 E(ANGL)=254.691 | | E(DIHE)=2793.580 E(IMPR)=50.719 E(VDW )=1735.596 E(ELEC)=-27172.367 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=85.182 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21562.434 grad(E)=0.911 E(BOND)=689.961 E(ANGL)=254.257 | | E(DIHE)=2793.585 E(IMPR)=50.161 E(VDW )=1736.686 E(ELEC)=-27174.769 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=85.043 | | 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= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21563.857 grad(E)=1.316 E(BOND)=689.514 E(ANGL)=254.279 | | E(DIHE)=2793.627 E(IMPR)=50.609 E(VDW )=1738.071 E(ELEC)=-27177.590 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=84.886 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21564.794 grad(E)=2.524 E(BOND)=687.553 E(ANGL)=253.737 | | E(DIHE)=2793.477 E(IMPR)=53.300 E(VDW )=1740.906 E(ELEC)=-27181.308 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=84.667 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21566.544 grad(E)=1.268 E(BOND)=688.087 E(ANGL)=253.742 | | E(DIHE)=2793.535 E(IMPR)=50.577 E(VDW )=1739.593 E(ELEC)=-27179.651 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=84.761 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21569.326 grad(E)=0.863 E(BOND)=686.714 E(ANGL)=253.254 | | E(DIHE)=2793.362 E(IMPR)=50.302 E(VDW )=1741.066 E(ELEC)=-27181.526 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=84.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21569.361 grad(E)=0.959 E(BOND)=686.618 E(ANGL)=253.247 | | E(DIHE)=2793.343 E(IMPR)=50.437 E(VDW )=1741.261 E(ELEC)=-27181.764 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=84.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21571.659 grad(E)=0.668 E(BOND)=686.372 E(ANGL)=253.081 | | E(DIHE)=2793.261 E(IMPR)=49.785 E(VDW )=1742.225 E(ELEC)=-27183.863 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=84.660 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21572.178 grad(E)=0.920 E(BOND)=686.546 E(ANGL)=253.175 | | E(DIHE)=2793.212 E(IMPR)=49.871 E(VDW )=1742.980 E(ELEC)=-27185.440 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=84.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21574.772 grad(E)=1.184 E(BOND)=687.244 E(ANGL)=253.132 | | E(DIHE)=2793.202 E(IMPR)=49.766 E(VDW )=1744.509 E(ELEC)=-27190.153 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=84.687 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21574.772 grad(E)=1.186 E(BOND)=687.246 E(ANGL)=253.132 | | E(DIHE)=2793.202 E(IMPR)=49.767 E(VDW )=1744.511 E(ELEC)=-27190.159 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=84.687 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21576.790 grad(E)=1.307 E(BOND)=688.000 E(ANGL)=253.184 | | E(DIHE)=2793.234 E(IMPR)=49.848 E(VDW )=1746.140 E(ELEC)=-27194.784 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=84.758 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21576.895 grad(E)=1.047 E(BOND)=687.783 E(ANGL)=253.121 | | E(DIHE)=2793.225 E(IMPR)=49.511 E(VDW )=1745.834 E(ELEC)=-27193.945 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=84.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21579.138 grad(E)=0.775 E(BOND)=687.648 E(ANGL)=252.670 | | E(DIHE)=2793.185 E(IMPR)=49.357 E(VDW )=1746.952 E(ELEC)=-27196.534 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=84.800 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21579.475 grad(E)=1.058 E(BOND)=687.827 E(ANGL)=252.594 | | E(DIHE)=2793.168 E(IMPR)=49.717 E(VDW )=1747.613 E(ELEC)=-27197.997 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=84.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21580.672 grad(E)=1.537 E(BOND)=688.688 E(ANGL)=252.427 | | E(DIHE)=2793.102 E(IMPR)=50.408 E(VDW )=1749.553 E(ELEC)=-27202.587 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=84.980 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21581.154 grad(E)=0.931 E(BOND)=688.238 E(ANGL)=252.392 | | E(DIHE)=2793.121 E(IMPR)=49.538 E(VDW )=1748.858 E(ELEC)=-27200.988 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=84.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.021 grad(E)=0.690 E(BOND)=688.766 E(ANGL)=252.193 | | E(DIHE)=2793.089 E(IMPR)=49.343 E(VDW )=1749.890 E(ELEC)=-27204.114 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=85.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21583.454 grad(E)=0.990 E(BOND)=689.461 E(ANGL)=252.226 | | E(DIHE)=2793.069 E(IMPR)=49.664 E(VDW )=1750.710 E(ELEC)=-27206.504 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=85.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21585.125 grad(E)=1.299 E(BOND)=690.780 E(ANGL)=252.170 | | E(DIHE)=2792.946 E(IMPR)=50.311 E(VDW )=1752.820 E(ELEC)=-27212.384 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=85.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21585.260 grad(E)=0.998 E(BOND)=690.410 E(ANGL)=252.125 | | E(DIHE)=2792.970 E(IMPR)=49.842 E(VDW )=1752.355 E(ELEC)=-27211.123 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=85.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21587.410 grad(E)=0.724 E(BOND)=690.691 E(ANGL)=251.988 | | E(DIHE)=2792.911 E(IMPR)=49.547 E(VDW )=1754.217 E(ELEC)=-27215.141 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=85.585 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21587.490 grad(E)=0.863 E(BOND)=690.872 E(ANGL)=252.028 | | E(DIHE)=2792.901 E(IMPR)=49.692 E(VDW )=1754.667 E(ELEC)=-27216.081 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=85.639 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21589.507 grad(E)=0.697 E(BOND)=690.428 E(ANGL)=251.704 | | E(DIHE)=2792.831 E(IMPR)=49.310 E(VDW )=1756.412 E(ELEC)=-27218.718 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=85.741 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21589.602 grad(E)=0.853 E(BOND)=690.426 E(ANGL)=251.690 | | E(DIHE)=2792.817 E(IMPR)=49.438 E(VDW )=1756.898 E(ELEC)=-27219.429 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=85.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21591.272 grad(E)=1.236 E(BOND)=689.955 E(ANGL)=251.143 | | E(DIHE)=2792.565 E(IMPR)=49.885 E(VDW )=1759.232 E(ELEC)=-27222.536 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=85.658 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21591.336 grad(E)=1.029 E(BOND)=689.951 E(ANGL)=251.182 | | E(DIHE)=2792.603 E(IMPR)=49.627 E(VDW )=1758.849 E(ELEC)=-27222.039 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=85.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.697 grad(E)=0.966 E(BOND)=689.819 E(ANGL)=251.064 | | E(DIHE)=2792.490 E(IMPR)=49.744 E(VDW )=1760.845 E(ELEC)=-27224.986 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=85.489 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21592.763 grad(E)=0.774 E(BOND)=689.787 E(ANGL)=251.048 | | E(DIHE)=2792.508 E(IMPR)=49.522 E(VDW )=1760.486 E(ELEC)=-27224.467 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=85.521 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.008 grad(E)=0.556 E(BOND)=689.402 E(ANGL)=251.247 | | E(DIHE)=2792.576 E(IMPR)=49.259 E(VDW )=1761.509 E(ELEC)=-27226.197 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=85.394 | | 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= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.544 grad(E)=0.794 E(BOND)=689.245 E(ANGL)=251.699 | | E(DIHE)=2792.668 E(IMPR)=49.342 E(VDW )=1762.779 E(ELEC)=-27228.292 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=85.242 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21595.077 grad(E)=1.560 E(BOND)=688.783 E(ANGL)=252.307 | | E(DIHE)=2792.769 E(IMPR)=50.210 E(VDW )=1765.255 E(ELEC)=-27232.075 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=84.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21595.591 grad(E)=0.857 E(BOND)=688.872 E(ANGL)=251.986 | | E(DIHE)=2792.724 E(IMPR)=49.312 E(VDW )=1764.223 E(ELEC)=-27230.519 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=85.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21597.050 grad(E)=0.565 E(BOND)=688.538 E(ANGL)=251.863 | | E(DIHE)=2792.678 E(IMPR)=49.202 E(VDW )=1765.700 E(ELEC)=-27232.662 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=84.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21597.316 grad(E)=0.747 E(BOND)=688.519 E(ANGL)=251.916 | | E(DIHE)=2792.655 E(IMPR)=49.445 E(VDW )=1766.677 E(ELEC)=-27234.045 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=84.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21599.024 grad(E)=0.564 E(BOND)=688.713 E(ANGL)=251.430 | | E(DIHE)=2792.656 E(IMPR)=49.278 E(VDW )=1768.483 E(ELEC)=-27236.926 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=84.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21599.200 grad(E)=0.742 E(BOND)=688.969 E(ANGL)=251.325 | | E(DIHE)=2792.666 E(IMPR)=49.463 E(VDW )=1769.298 E(ELEC)=-27238.191 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=84.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-21600.806 grad(E)=0.940 E(BOND)=690.112 E(ANGL)=251.107 | | E(DIHE)=2792.700 E(IMPR)=49.815 E(VDW )=1771.845 E(ELEC)=-27243.390 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=84.218 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21600.837 grad(E)=0.822 E(BOND)=689.911 E(ANGL)=251.090 | | E(DIHE)=2792.694 E(IMPR)=49.665 E(VDW )=1771.530 E(ELEC)=-27242.763 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=84.253 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21601.452 grad(E)=1.410 E(BOND)=691.281 E(ANGL)=251.006 | | E(DIHE)=2792.747 E(IMPR)=50.493 E(VDW )=1773.814 E(ELEC)=-27247.614 | | E(HARM)=0.000 E(CDIH)=2.773 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21601.845 grad(E)=0.809 E(BOND)=690.662 E(ANGL)=250.975 | | E(DIHE)=2792.725 E(IMPR)=49.721 E(VDW )=1772.925 E(ELEC)=-27245.752 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=84.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.130 grad(E)=0.570 E(BOND)=691.295 E(ANGL)=250.803 | | E(DIHE)=2792.793 E(IMPR)=49.529 E(VDW )=1774.258 E(ELEC)=-27248.616 | | E(HARM)=0.000 E(CDIH)=2.757 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21603.267 grad(E)=0.742 E(BOND)=691.706 E(ANGL)=250.800 | | E(DIHE)=2792.827 E(IMPR)=49.663 E(VDW )=1774.872 E(ELEC)=-27249.905 | | E(HARM)=0.000 E(CDIH)=2.751 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.417 grad(E)=0.862 E(BOND)=692.148 E(ANGL)=250.647 | | E(DIHE)=2792.901 E(IMPR)=49.643 E(VDW )=1776.522 E(ELEC)=-27253.033 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=83.995 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21604.419 grad(E)=0.830 E(BOND)=692.124 E(ANGL)=250.647 | | E(DIHE)=2792.898 E(IMPR)=49.615 E(VDW )=1776.460 E(ELEC)=-27252.917 | | E(HARM)=0.000 E(CDIH)=2.760 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21605.809 grad(E)=0.609 E(BOND)=692.210 E(ANGL)=250.545 | | E(DIHE)=2792.933 E(IMPR)=49.255 E(VDW )=1778.120 E(ELEC)=-27255.651 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=84.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21605.871 grad(E)=0.736 E(BOND)=692.306 E(ANGL)=250.569 | | E(DIHE)=2792.945 E(IMPR)=49.322 E(VDW )=1778.562 E(ELEC)=-27256.363 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=84.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.159 grad(E)=0.740 E(BOND)=692.240 E(ANGL)=250.371 | | E(DIHE)=2793.037 E(IMPR)=49.333 E(VDW )=1780.268 E(ELEC)=-27259.173 | | E(HARM)=0.000 E(CDIH)=2.748 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21607.179 grad(E)=0.838 E(BOND)=692.266 E(ANGL)=250.368 | | E(DIHE)=2793.051 E(IMPR)=49.429 E(VDW )=1780.513 E(ELEC)=-27259.568 | | E(HARM)=0.000 E(CDIH)=2.743 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.346 grad(E)=0.761 E(BOND)=692.391 E(ANGL)=250.201 | | E(DIHE)=2793.139 E(IMPR)=49.538 E(VDW )=1782.451 E(ELEC)=-27262.816 | | E(HARM)=0.000 E(CDIH)=2.700 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21608.359 grad(E)=0.682 E(BOND)=692.353 E(ANGL)=250.200 | | E(DIHE)=2793.129 E(IMPR)=49.449 E(VDW )=1782.259 E(ELEC)=-27262.500 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=84.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.469 grad(E)=0.485 E(BOND)=692.131 E(ANGL)=249.945 | | E(DIHE)=2793.147 E(IMPR)=49.294 E(VDW )=1783.328 E(ELEC)=-27264.103 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=84.089 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21609.701 grad(E)=0.673 E(BOND)=692.140 E(ANGL)=249.868 | | E(DIHE)=2793.164 E(IMPR)=49.443 E(VDW )=1784.104 E(ELEC)=-27265.240 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=84.120 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21610.722 grad(E)=0.960 E(BOND)=691.332 E(ANGL)=249.739 | | E(DIHE)=2793.117 E(IMPR)=49.451 E(VDW )=1785.712 E(ELEC)=-27267.002 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=84.225 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21610.773 grad(E)=0.778 E(BOND)=691.429 E(ANGL)=249.729 | | E(DIHE)=2793.125 E(IMPR)=49.305 E(VDW )=1785.418 E(ELEC)=-27266.687 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=84.206 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.617 grad(E)=0.869 E(BOND)=690.769 E(ANGL)=249.804 | | E(DIHE)=2793.143 E(IMPR)=49.248 E(VDW )=1786.676 E(ELEC)=-27268.241 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=84.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21611.657 grad(E)=0.704 E(BOND)=690.852 E(ANGL)=249.769 | | E(DIHE)=2793.139 E(IMPR)=49.130 E(VDW )=1786.452 E(ELEC)=-27267.970 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=84.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21612.690 grad(E)=0.471 E(BOND)=690.670 E(ANGL)=249.875 | | E(DIHE)=2793.230 E(IMPR)=48.837 E(VDW )=1787.240 E(ELEC)=-27269.548 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=84.341 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21612.916 grad(E)=0.632 E(BOND)=690.693 E(ANGL)=250.051 | | E(DIHE)=2793.301 E(IMPR)=48.871 E(VDW )=1787.831 E(ELEC)=-27270.701 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=84.388 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21613.849 grad(E)=0.865 E(BOND)=691.249 E(ANGL)=250.273 | | E(DIHE)=2793.320 E(IMPR)=49.011 E(VDW )=1788.914 E(ELEC)=-27273.747 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=84.484 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21613.855 grad(E)=0.800 E(BOND)=691.193 E(ANGL)=250.247 | | E(DIHE)=2793.318 E(IMPR)=48.955 E(VDW )=1788.833 E(ELEC)=-27273.524 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=84.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.903 grad(E)=0.552 E(BOND)=691.897 E(ANGL)=250.398 | | E(DIHE)=2793.286 E(IMPR)=48.781 E(VDW )=1789.851 E(ELEC)=-27276.346 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=84.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21614.918 grad(E)=0.615 E(BOND)=692.018 E(ANGL)=250.438 | | E(DIHE)=2793.282 E(IMPR)=48.828 E(VDW )=1789.987 E(ELEC)=-27276.715 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=84.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.900 grad(E)=0.436 E(BOND)=691.980 E(ANGL)=250.249 | | E(DIHE)=2793.265 E(IMPR)=48.746 E(VDW )=1790.709 E(ELEC)=-27278.137 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=84.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-21616.343 grad(E)=0.609 E(BOND)=692.242 E(ANGL)=250.208 | | E(DIHE)=2793.252 E(IMPR)=48.872 E(VDW )=1791.641 E(ELEC)=-27279.921 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=84.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-21616.787 grad(E)=1.351 E(BOND)=692.818 E(ANGL)=249.884 | | E(DIHE)=2793.311 E(IMPR)=49.760 E(VDW )=1793.296 E(ELEC)=-27283.303 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=84.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0002 ----------------------- | Etotal =-21617.172 grad(E)=0.765 E(BOND)=692.474 E(ANGL)=249.948 | | E(DIHE)=2793.282 E(IMPR)=49.036 E(VDW )=1792.616 E(ELEC)=-27281.937 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=84.736 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.058 grad(E)=0.591 E(BOND)=692.988 E(ANGL)=249.808 | | E(DIHE)=2793.350 E(IMPR)=49.057 E(VDW )=1793.489 E(ELEC)=-27284.188 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=84.761 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21618.062 grad(E)=0.632 E(BOND)=693.040 E(ANGL)=249.807 | | E(DIHE)=2793.355 E(IMPR)=49.093 E(VDW )=1793.554 E(ELEC)=-27284.353 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=84.763 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.924 grad(E)=0.466 E(BOND)=693.383 E(ANGL)=249.833 | | E(DIHE)=2793.377 E(IMPR)=49.043 E(VDW )=1794.125 E(ELEC)=-27286.113 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=84.748 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21619.112 grad(E)=0.661 E(BOND)=693.741 E(ANGL)=249.925 | | E(DIHE)=2793.402 E(IMPR)=49.245 E(VDW )=1794.553 E(ELEC)=-27287.396 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=84.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21620.119 grad(E)=0.730 E(BOND)=693.973 E(ANGL)=249.927 | | E(DIHE)=2793.374 E(IMPR)=49.388 E(VDW )=1795.593 E(ELEC)=-27289.723 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=84.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21620.120 grad(E)=0.701 E(BOND)=693.954 E(ANGL)=249.921 | | E(DIHE)=2793.375 E(IMPR)=49.359 E(VDW )=1795.551 E(ELEC)=-27289.632 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=84.675 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.083 grad(E)=0.636 E(BOND)=693.693 E(ANGL)=249.743 | | E(DIHE)=2793.292 E(IMPR)=49.498 E(VDW )=1796.593 E(ELEC)=-27291.170 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=84.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21621.085 grad(E)=0.608 E(BOND)=693.695 E(ANGL)=249.745 | | E(DIHE)=2793.295 E(IMPR)=49.466 E(VDW )=1796.547 E(ELEC)=-27291.103 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=84.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.943 grad(E)=0.558 E(BOND)=693.148 E(ANGL)=249.577 | | E(DIHE)=2793.293 E(IMPR)=49.407 E(VDW )=1797.287 E(ELEC)=-27291.886 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=84.586 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21621.974 grad(E)=0.671 E(BOND)=693.068 E(ANGL)=249.567 | | E(DIHE)=2793.294 E(IMPR)=49.477 E(VDW )=1797.459 E(ELEC)=-27292.062 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=84.580 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.628 grad(E)=0.753 E(BOND)=692.670 E(ANGL)=249.582 | | E(DIHE)=2793.281 E(IMPR)=49.449 E(VDW )=1798.446 E(ELEC)=-27293.280 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=84.570 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21622.677 grad(E)=0.579 E(BOND)=692.720 E(ANGL)=249.557 | | E(DIHE)=2793.283 E(IMPR)=49.330 E(VDW )=1798.237 E(ELEC)=-27293.027 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=84.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.450 grad(E)=0.424 E(BOND)=692.555 E(ANGL)=249.586 | | E(DIHE)=2793.299 E(IMPR)=49.170 E(VDW )=1798.873 E(ELEC)=-27294.182 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=84.579 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.677 grad(E)=0.616 E(BOND)=692.566 E(ANGL)=249.719 | | E(DIHE)=2793.321 E(IMPR)=49.200 E(VDW )=1799.463 E(ELEC)=-27295.228 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=84.588 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21624.118 grad(E)=1.131 E(BOND)=692.668 E(ANGL)=249.814 | | E(DIHE)=2793.423 E(IMPR)=49.551 E(VDW )=1800.766 E(ELEC)=-27297.662 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=84.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21624.319 grad(E)=0.691 E(BOND)=692.578 E(ANGL)=249.745 | | E(DIHE)=2793.385 E(IMPR)=49.165 E(VDW )=1800.293 E(ELEC)=-27296.791 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=84.599 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21625.166 grad(E)=0.439 E(BOND)=692.637 E(ANGL)=249.630 | | E(DIHE)=2793.458 E(IMPR)=49.007 E(VDW )=1801.144 E(ELEC)=-27298.343 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=84.596 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21625.262 grad(E)=0.558 E(BOND)=692.753 E(ANGL)=249.634 | | E(DIHE)=2793.495 E(IMPR)=49.070 E(VDW )=1801.550 E(ELEC)=-27299.069 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=84.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.109 grad(E)=0.402 E(BOND)=692.893 E(ANGL)=249.419 | | E(DIHE)=2793.552 E(IMPR)=48.969 E(VDW )=1802.393 E(ELEC)=-27300.571 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=84.539 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21626.247 grad(E)=0.549 E(BOND)=693.088 E(ANGL)=249.357 | | E(DIHE)=2793.590 E(IMPR)=49.078 E(VDW )=1802.905 E(ELEC)=-27301.465 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=84.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-21627.068 grad(E)=0.720 E(BOND)=693.880 E(ANGL)=249.453 | | E(DIHE)=2793.626 E(IMPR)=49.071 E(VDW )=1804.283 E(ELEC)=-27304.490 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=84.366 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21627.083 grad(E)=0.632 E(BOND)=693.757 E(ANGL)=249.420 | | E(DIHE)=2793.621 E(IMPR)=49.017 E(VDW )=1804.118 E(ELEC)=-27304.133 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=84.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.612 grad(E)=0.819 E(BOND)=694.647 E(ANGL)=249.740 | | E(DIHE)=2793.696 E(IMPR)=49.075 E(VDW )=1805.343 E(ELEC)=-27307.158 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=84.266 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21627.694 grad(E)=0.575 E(BOND)=694.373 E(ANGL)=249.628 | | E(DIHE)=2793.675 E(IMPR)=48.906 E(VDW )=1805.012 E(ELEC)=-27306.350 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=84.296 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21628.417 grad(E)=0.392 E(BOND)=694.780 E(ANGL)=249.673 | | E(DIHE)=2793.673 E(IMPR)=48.875 E(VDW )=1805.755 E(ELEC)=-27308.188 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=84.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21628.589 grad(E)=0.532 E(BOND)=695.230 E(ANGL)=249.793 | | E(DIHE)=2793.673 E(IMPR)=49.002 E(VDW )=1806.343 E(ELEC)=-27309.618 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=84.196 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21629.122 grad(E)=0.882 E(BOND)=695.297 E(ANGL)=249.674 | | E(DIHE)=2793.701 E(IMPR)=49.415 E(VDW )=1807.445 E(ELEC)=-27311.606 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=84.171 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21629.178 grad(E)=0.662 E(BOND)=695.249 E(ANGL)=249.679 | | E(DIHE)=2793.694 E(IMPR)=49.199 E(VDW )=1807.182 E(ELEC)=-27311.139 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=84.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21629.871 grad(E)=0.433 E(BOND)=695.071 E(ANGL)=249.608 | | E(DIHE)=2793.734 E(IMPR)=49.023 E(VDW )=1808.044 E(ELEC)=-27312.325 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=84.186 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21629.894 grad(E)=0.507 E(BOND)=695.067 E(ANGL)=249.615 | | E(DIHE)=2793.743 E(IMPR)=49.050 E(VDW )=1808.234 E(ELEC)=-27312.583 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=84.188 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.496 grad(E)=0.381 E(BOND)=694.767 E(ANGL)=249.612 | | E(DIHE)=2793.740 E(IMPR)=48.861 E(VDW )=1808.849 E(ELEC)=-27313.350 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=84.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21630.636 grad(E)=0.549 E(BOND)=694.633 E(ANGL)=249.668 | | E(DIHE)=2793.741 E(IMPR)=48.865 E(VDW )=1809.325 E(ELEC)=-27313.932 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=84.231 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21631.194 grad(E)=0.664 E(BOND)=694.317 E(ANGL)=249.881 | | E(DIHE)=2793.721 E(IMPR)=48.856 E(VDW )=1810.392 E(ELEC)=-27315.488 | | E(HARM)=0.000 E(CDIH)=2.850 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21631.230 grad(E)=0.521 E(BOND)=694.347 E(ANGL)=249.820 | | E(DIHE)=2793.724 E(IMPR)=48.769 E(VDW )=1810.179 E(ELEC)=-27315.182 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=84.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.883 grad(E)=0.418 E(BOND)=694.003 E(ANGL)=249.838 | | E(DIHE)=2793.754 E(IMPR)=48.693 E(VDW )=1810.944 E(ELEC)=-27316.234 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=84.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21631.917 grad(E)=0.516 E(BOND)=693.947 E(ANGL)=249.868 | | E(DIHE)=2793.764 E(IMPR)=48.747 E(VDW )=1811.165 E(ELEC)=-27316.532 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=84.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21632.532 grad(E)=0.652 E(BOND)=693.463 E(ANGL)=249.728 | | E(DIHE)=2793.933 E(IMPR)=48.626 E(VDW )=1812.076 E(ELEC)=-27317.544 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=84.320 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21632.537 grad(E)=0.596 E(BOND)=693.490 E(ANGL)=249.732 | | E(DIHE)=2793.918 E(IMPR)=48.604 E(VDW )=1812.000 E(ELEC)=-27317.461 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=84.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.030 grad(E)=0.637 E(BOND)=693.205 E(ANGL)=249.425 | | E(DIHE)=2793.938 E(IMPR)=48.712 E(VDW )=1812.815 E(ELEC)=-27318.383 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=84.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21633.052 grad(E)=0.519 E(BOND)=693.235 E(ANGL)=249.465 | | E(DIHE)=2793.934 E(IMPR)=48.624 E(VDW )=1812.676 E(ELEC)=-27318.228 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=84.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.619 grad(E)=0.358 E(BOND)=693.195 E(ANGL)=249.182 | | E(DIHE)=2793.823 E(IMPR)=48.760 E(VDW )=1813.140 E(ELEC)=-27318.994 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=84.313 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21633.765 grad(E)=0.492 E(BOND)=693.264 E(ANGL)=249.012 | | E(DIHE)=2793.737 E(IMPR)=49.009 E(VDW )=1813.529 E(ELEC)=-27319.623 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=84.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21634.234 grad(E)=0.733 E(BOND)=693.617 E(ANGL)=249.088 | | E(DIHE)=2793.744 E(IMPR)=49.226 E(VDW )=1814.265 E(ELEC)=-27321.453 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=84.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21634.270 grad(E)=0.569 E(BOND)=693.515 E(ANGL)=249.054 | | E(DIHE)=2793.741 E(IMPR)=49.097 E(VDW )=1814.108 E(ELEC)=-27321.068 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=84.299 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.816 grad(E)=0.423 E(BOND)=693.955 E(ANGL)=249.136 | | E(DIHE)=2793.766 E(IMPR)=49.083 E(VDW )=1814.649 E(ELEC)=-27322.669 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=84.304 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21634.820 grad(E)=0.459 E(BOND)=694.006 E(ANGL)=249.150 | | E(DIHE)=2793.769 E(IMPR)=49.107 E(VDW )=1814.698 E(ELEC)=-27322.813 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=84.305 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.361 grad(E)=0.320 E(BOND)=694.298 E(ANGL)=248.961 | | E(DIHE)=2793.747 E(IMPR)=49.097 E(VDW )=1815.051 E(ELEC)=-27323.798 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=84.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.552 grad(E)=0.446 E(BOND)=694.740 E(ANGL)=248.851 | | E(DIHE)=2793.729 E(IMPR)=49.202 E(VDW )=1815.428 E(ELEC)=-27324.823 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=84.335 | | 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= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-21636.163 grad(E)=0.602 E(BOND)=695.148 E(ANGL)=248.461 | | E(DIHE)=2793.815 E(IMPR)=49.310 E(VDW )=1815.963 E(ELEC)=-27326.215 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=84.365 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21636.172 grad(E)=0.536 E(BOND)=695.084 E(ANGL)=248.488 | | E(DIHE)=2793.805 E(IMPR)=49.264 E(VDW )=1815.905 E(ELEC)=-27326.070 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=84.362 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.448 grad(E)=0.817 E(BOND)=695.416 E(ANGL)=248.392 | | E(DIHE)=2793.883 E(IMPR)=49.465 E(VDW )=1816.356 E(ELEC)=-27327.337 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=84.390 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21636.571 grad(E)=0.490 E(BOND)=695.260 E(ANGL)=248.403 | | E(DIHE)=2793.854 E(IMPR)=49.240 E(VDW )=1816.192 E(ELEC)=-27326.887 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=84.380 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.038 grad(E)=0.338 E(BOND)=695.294 E(ANGL)=248.422 | | E(DIHE)=2793.876 E(IMPR)=49.201 E(VDW )=1816.408 E(ELEC)=-27327.626 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=84.400 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21637.129 grad(E)=0.460 E(BOND)=695.378 E(ANGL)=248.474 | | E(DIHE)=2793.893 E(IMPR)=49.288 E(VDW )=1816.557 E(ELEC)=-27328.124 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=84.414 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21637.596 grad(E)=0.550 E(BOND)=695.255 E(ANGL)=248.537 | | E(DIHE)=2793.926 E(IMPR)=49.352 E(VDW )=1816.830 E(ELEC)=-27328.978 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=84.457 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21637.598 grad(E)=0.522 E(BOND)=695.256 E(ANGL)=248.530 | | E(DIHE)=2793.924 E(IMPR)=49.334 E(VDW )=1816.817 E(ELEC)=-27328.936 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=84.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21638.056 grad(E)=0.448 E(BOND)=694.916 E(ANGL)=248.557 | | E(DIHE)=2793.987 E(IMPR)=49.303 E(VDW )=1817.035 E(ELEC)=-27329.392 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=84.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21638.057 grad(E)=0.438 E(BOND)=694.921 E(ANGL)=248.555 | | E(DIHE)=2793.986 E(IMPR)=49.298 E(VDW )=1817.031 E(ELEC)=-27329.382 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=84.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21638.513 grad(E)=0.318 E(BOND)=694.438 E(ANGL)=248.515 | | E(DIHE)=2794.030 E(IMPR)=49.233 E(VDW )=1817.159 E(ELEC)=-27329.390 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=84.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21638.602 grad(E)=0.445 E(BOND)=694.180 E(ANGL)=248.534 | | E(DIHE)=2794.061 E(IMPR)=49.278 E(VDW )=1817.252 E(ELEC)=-27329.393 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=84.495 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21638.957 grad(E)=0.642 E(BOND)=693.744 E(ANGL)=248.587 | | E(DIHE)=2794.100 E(IMPR)=49.303 E(VDW )=1817.484 E(ELEC)=-27329.597 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=84.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21639.007 grad(E)=0.462 E(BOND)=693.830 E(ANGL)=248.556 | | E(DIHE)=2794.089 E(IMPR)=49.205 E(VDW )=1817.422 E(ELEC)=-27329.546 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=84.488 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.503 grad(E)=0.340 E(BOND)=693.792 E(ANGL)=248.574 | | E(DIHE)=2794.140 E(IMPR)=49.108 E(VDW )=1817.568 E(ELEC)=-27330.110 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=84.472 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21639.530 grad(E)=0.419 E(BOND)=693.816 E(ANGL)=248.604 | | E(DIHE)=2794.156 E(IMPR)=49.132 E(VDW )=1817.613 E(ELEC)=-27330.273 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=84.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21639.939 grad(E)=0.529 E(BOND)=694.020 E(ANGL)=248.500 | | E(DIHE)=2794.290 E(IMPR)=49.175 E(VDW )=1817.792 E(ELEC)=-27331.113 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=84.413 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21639.940 grad(E)=0.505 E(BOND)=694.007 E(ANGL)=248.502 | | E(DIHE)=2794.284 E(IMPR)=49.162 E(VDW )=1817.784 E(ELEC)=-27331.076 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=84.415 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.288 grad(E)=0.483 E(BOND)=694.301 E(ANGL)=248.405 | | E(DIHE)=2794.376 E(IMPR)=49.188 E(VDW )=1817.939 E(ELEC)=-27331.827 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=84.341 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.296 grad(E)=0.415 E(BOND)=694.251 E(ANGL)=248.411 | | E(DIHE)=2794.363 E(IMPR)=49.151 E(VDW )=1817.918 E(ELEC)=-27331.729 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=84.350 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.658 grad(E)=0.290 E(BOND)=694.366 E(ANGL)=248.356 | | E(DIHE)=2794.351 E(IMPR)=49.141 E(VDW )=1817.995 E(ELEC)=-27332.114 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=84.294 | | 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= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.783 grad(E)=0.405 E(BOND)=694.555 E(ANGL)=248.342 | | E(DIHE)=2794.341 E(IMPR)=49.252 E(VDW )=1818.080 E(ELEC)=-27332.508 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=84.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21641.245 grad(E)=0.454 E(BOND)=695.037 E(ANGL)=248.394 | | E(DIHE)=2794.380 E(IMPR)=49.278 E(VDW )=1818.205 E(ELEC)=-27333.591 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=84.149 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.245 grad(E)=0.452 E(BOND)=695.034 E(ANGL)=248.393 | | E(DIHE)=2794.379 E(IMPR)=49.277 E(VDW )=1818.204 E(ELEC)=-27333.586 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=84.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21641.514 grad(E)=0.657 E(BOND)=695.586 E(ANGL)=248.511 | | E(DIHE)=2794.367 E(IMPR)=49.556 E(VDW )=1818.316 E(ELEC)=-27334.867 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=84.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21641.571 grad(E)=0.444 E(BOND)=695.401 E(ANGL)=248.462 | | E(DIHE)=2794.370 E(IMPR)=49.378 E(VDW )=1818.281 E(ELEC)=-27334.491 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=84.103 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.997 grad(E)=0.285 E(BOND)=695.591 E(ANGL)=248.589 | | E(DIHE)=2794.363 E(IMPR)=49.335 E(VDW )=1818.361 E(ELEC)=-27335.257 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=84.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21642.058 grad(E)=0.368 E(BOND)=695.750 E(ANGL)=248.695 | | E(DIHE)=2794.361 E(IMPR)=49.379 E(VDW )=1818.408 E(ELEC)=-27335.676 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=84.053 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21642.453 grad(E)=0.389 E(BOND)=695.356 E(ANGL)=248.787 | | E(DIHE)=2794.336 E(IMPR)=49.268 E(VDW )=1818.502 E(ELEC)=-27335.673 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=84.040 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21642.466 grad(E)=0.467 E(BOND)=695.293 E(ANGL)=248.821 | | E(DIHE)=2794.332 E(IMPR)=49.276 E(VDW )=1818.523 E(ELEC)=-27335.671 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=84.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.669 grad(E)=0.628 E(BOND)=694.805 E(ANGL)=248.811 | | E(DIHE)=2794.282 E(IMPR)=49.259 E(VDW )=1818.669 E(ELEC)=-27335.420 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=84.027 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21642.737 grad(E)=0.388 E(BOND)=694.946 E(ANGL)=248.800 | | E(DIHE)=2794.298 E(IMPR)=49.169 E(VDW )=1818.618 E(ELEC)=-27335.505 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=84.030 | | 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= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-21643.035 grad(E)=0.275 E(BOND)=694.705 E(ANGL)=248.650 | | E(DIHE)=2794.288 E(IMPR)=49.148 E(VDW )=1818.663 E(ELEC)=-27335.431 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=84.023 | | 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= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.196 grad(E)=0.369 E(BOND)=694.451 E(ANGL)=248.490 | | E(DIHE)=2794.276 E(IMPR)=49.217 E(VDW )=1818.733 E(ELEC)=-27335.319 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | 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 | ------------------------------------------------------------------------------- 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= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.714 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.714 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.714 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.867 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.347 E(NOE)= 6.024 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.714 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.769 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.378 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.238 E(NOE)= 2.828 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.236 E(NOE)= 2.794 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.410 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.240 E(NOE)= 2.871 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.867 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.347 E(NOE)= 6.024 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.714 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($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= 2.921 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.848 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.940 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.140 E(NOE)= 0.978 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.709 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.769 ========== spectrum 1 restraint 35 ========== set-i-atoms 100 GLU HA set-j-atoms 100 GLU HB2 R= 3.005 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.105 E(NOE)= 0.547 ========== 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)= 1.202 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.419 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.179 E(NOE)= 1.600 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.571 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.378 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.238 E(NOE)= 2.828 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.222 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.507 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.169 E(NOE)= 1.420 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.666 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.236 E(NOE)= 2.794 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.678 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.128 E(NOE)= 0.815 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.886 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.410 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.240 E(NOE)= 2.871 ========== spectrum 1 restraint 208 ========== set-i-atoms 62 ASP HA set-j-atoms 65 LYS HN R= 3.405 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.095 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.136 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.897 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.187 E(NOE)= 1.755 ========== 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)= 0.827 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.482 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.122 E(NOE)= 0.748 ========== 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)= 0.783 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.173 E(NOE)= 1.500 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.579 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.129 E(NOE)= 0.832 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.605 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.125 E(NOE)= 0.787 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.369 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.159 E(NOE)= 1.268 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.410 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.170 E(NOE)= 1.453 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.252 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.172 E(NOE)= 1.481 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.867 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.347 E(NOE)= 6.024 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.331 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.191 E(NOE)= 1.818 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.756 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.186 E(NOE)= 1.726 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.789 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.689 E(NOE)= 23.714 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.251 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.151 E(NOE)= 1.144 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.338320E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.511 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.510918 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 31 N | 31 CA ) 1.408 1.458 -0.050 0.634 250.000 ( 39 N | 39 CA ) 1.396 1.458 -0.062 0.959 250.000 ( 39 C | 40 N ) 1.257 1.329 -0.072 1.280 250.000 ( 72 C | 73 N ) 1.274 1.329 -0.055 0.769 250.000 ( 95 N | 95 CA ) 1.407 1.458 -0.051 0.641 250.000 ( 97 N | 97 CA ) 1.395 1.458 -0.063 0.991 250.000 ( 97 CA | 97 C ) 1.474 1.525 -0.051 0.639 250.000 ( 98 N | 98 CA ) 1.402 1.458 -0.056 0.794 250.000 ( 97 C | 98 N ) 1.270 1.329 -0.059 0.860 250.000 ( 98 C | 99 N ) 1.277 1.329 -0.052 0.688 250.000 ( 104 N | 104 CA ) 1.372 1.458 -0.086 1.847 250.000 ( 105 CA | 105 C ) 1.456 1.525 -0.069 1.180 250.000 ( 106 N | 106 CA ) 1.400 1.458 -0.058 0.836 250.000 ( 105 C | 106 N ) 1.270 1.329 -0.059 0.866 250.000 ( 111 CG | 111 CD ) 1.467 1.520 -0.053 0.700 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 15 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189640E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 15.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 C ) 105.737 111.140 -5.403 2.223 250.000 ( 10 N | 10 CA | 10 C ) 105.765 111.140 -5.375 2.200 250.000 ( 30 CA | 30 CB | 30 HB2 ) 103.482 109.283 -5.801 0.513 50.000 ( 31 HN | 31 N | 31 CA ) 113.804 119.237 -5.433 0.450 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.513 109.283 -5.770 0.507 50.000 ( 30 C | 31 N | 31 HN ) 124.622 119.249 5.373 0.440 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.700 108.693 5.007 0.382 50.000 ( 40 N | 40 CA | 40 HA ) 102.920 108.051 -5.131 0.401 50.000 ( 40 HA | 40 CA | 40 C ) 114.672 108.991 5.681 0.492 50.000 ( 46 CA | 46 CB | 46 HB ) 101.061 108.278 -7.217 0.793 50.000 ( 46 CA | 46 CB | 46 CG2 ) 115.568 110.488 5.079 1.965 250.000 ( 65 CE | 65 NZ | 65 HZ2 ) 115.482 109.469 6.013 0.551 50.000 ( 100 N | 100 CA | 100 HA ) 99.416 108.051 -8.635 1.136 50.000 ( 100 HA | 100 CA | 100 C ) 114.278 108.991 5.287 0.426 50.000 ( 104 HN | 104 N | 104 CA ) 110.025 119.237 -9.211 1.292 50.000 ( 104 CB | 104 CG | 104 HG ) 95.138 109.249 -14.110 3.032 50.000 ( 104 HG | 104 CG | 104 CD1 ) 115.134 108.128 7.006 0.748 50.000 ( 103 C | 104 N | 104 HN ) 128.295 119.249 9.046 1.246 50.000 ( 106 CB | 106 CG | 106 HG1 ) 102.743 108.724 -5.980 0.545 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.100 109.283 -7.183 0.786 50.000 ( 123 CB | 123 CG | 123 HG ) 100.980 109.249 -8.269 1.041 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.095 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09518 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 15 CA | 15 C | 16 N | 16 CA ) 172.562 180.000 7.438 1.685 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) -174.514 180.000 -5.486 0.917 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -172.500 180.000 -7.500 1.714 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.204 180.000 -5.796 1.023 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.984 180.000 -6.016 1.102 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.959 180.000 -5.041 0.774 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.457 180.000 5.543 0.936 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.308 180.000 -6.692 1.364 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -174.195 180.000 -5.805 1.026 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.056 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.05649 (real) X-PLOR> evaluate ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11700 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21803.899 grad(E)=2.550 E(BOND)=694.451 E(ANGL)=135.250 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1818.733 E(ELEC)=-27335.319 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.4248 ----------------------- | Etotal =1300.280 grad(E)=101.282 E(BOND)=10458.209 E(ANGL)=13424.930 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=2358.184 E(ELEC)=-27824.029 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-21804.007 grad(E)=2.555 E(BOND)=695.102 E(ANGL)=135.750 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1818.636 E(ELEC)=-27336.482 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21804.186 grad(E)=2.552 E(BOND)=694.894 E(ANGL)=135.553 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1818.484 E(ELEC)=-27336.104 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-21804.322 grad(E)=2.559 E(BOND)=694.617 E(ANGL)=135.246 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1818.210 E(ELEC)=-27335.382 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21804.833 grad(E)=2.553 E(BOND)=694.372 E(ANGL)=135.200 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1817.806 E(ELEC)=-27335.198 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-21805.169 grad(E)=2.554 E(BOND)=694.273 E(ANGL)=135.189 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1817.240 E(ELEC)=-27334.857 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-21804.872 grad(E)=2.623 E(BOND)=696.567 E(ANGL)=137.395 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1816.770 E(ELEC)=-27338.590 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-21805.345 grad(E)=2.556 E(BOND)=695.047 E(ANGL)=135.845 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1817.049 E(ELEC)=-27336.273 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21805.553 grad(E)=2.550 E(BOND)=694.600 E(ANGL)=135.376 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1816.774 E(ELEC)=-27335.289 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21805.559 grad(E)=2.551 E(BOND)=694.527 E(ANGL)=135.289 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1816.716 E(ELEC)=-27335.078 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21805.693 grad(E)=2.550 E(BOND)=694.461 E(ANGL)=135.261 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1816.567 E(ELEC)=-27334.969 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0047 ----------------------- | Etotal =-21806.230 grad(E)=2.571 E(BOND)=694.212 E(ANGL)=135.164 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1815.406 E(ELEC)=-27333.998 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-21806.471 grad(E)=2.581 E(BOND)=695.039 E(ANGL)=136.093 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1814.316 E(ELEC)=-27334.906 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0003 ----------------------- | Etotal =-21806.638 grad(E)=2.556 E(BOND)=694.651 E(ANGL)=135.574 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1814.715 E(ELEC)=-27334.565 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21806.840 grad(E)=2.549 E(BOND)=694.269 E(ANGL)=135.334 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1814.457 E(ELEC)=-27333.887 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21806.856 grad(E)=2.549 E(BOND)=694.174 E(ANGL)=135.255 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1814.366 E(ELEC)=-27333.637 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21806.936 grad(E)=2.549 E(BOND)=694.398 E(ANGL)=135.392 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1814.237 E(ELEC)=-27333.950 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0048 ----------------------- | Etotal =-21807.297 grad(E)=2.572 E(BOND)=696.537 E(ANGL)=136.808 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1813.117 E(ELEC)=-27336.745 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-21807.831 grad(E)=2.552 E(BOND)=695.668 E(ANGL)=135.586 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1811.835 E(ELEC)=-27333.908 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21807.873 grad(E)=2.553 E(BOND)=695.401 E(ANGL)=135.206 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1811.385 E(ELEC)=-27332.851 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21808.046 grad(E)=2.550 E(BOND)=694.447 E(ANGL)=134.891 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1810.955 E(ELEC)=-27331.327 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21808.065 grad(E)=2.551 E(BOND)=694.058 E(ANGL)=134.766 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1810.767 E(ELEC)=-27330.642 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-21808.128 grad(E)=2.557 E(BOND)=695.309 E(ANGL)=136.511 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1810.508 E(ELEC)=-27333.442 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0003 ----------------------- | Etotal =-21808.156 grad(E)=2.551 E(BOND)=694.844 E(ANGL)=135.854 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1810.599 E(ELEC)=-27332.440 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21808.277 grad(E)=2.549 E(BOND)=693.990 E(ANGL)=135.589 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1810.506 E(ELEC)=-27331.349 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-21808.341 grad(E)=2.551 E(BOND)=692.838 E(ANGL)=135.231 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1810.377 E(ELEC)=-27329.774 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0009 ----------------------- | Etotal =-21808.630 grad(E)=2.551 E(BOND)=693.112 E(ANGL)=135.186 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1809.815 E(ELEC)=-27329.730 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0012 ----------------------- | Etotal =-21808.764 grad(E)=2.562 E(BOND)=693.579 E(ANGL)=135.204 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1809.127 E(ELEC)=-27329.661 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-21809.080 grad(E)=2.558 E(BOND)=696.033 E(ANGL)=136.654 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1808.918 E(ELEC)=-27333.672 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-21809.102 grad(E)=2.554 E(BOND)=695.505 E(ANGL)=136.319 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1808.951 E(ELEC)=-27332.863 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21809.185 grad(E)=2.552 E(BOND)=693.311 E(ANGL)=134.617 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1809.202 E(ELEC)=-27329.302 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-21809.208 grad(E)=2.548 E(BOND)=693.987 E(ANGL)=135.128 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1809.119 E(ELEC)=-27330.428 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-21809.254 grad(E)=2.548 E(BOND)=693.969 E(ANGL)=135.104 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1809.075 E(ELEC)=-27330.388 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0032 ----------------------- | Etotal =-21809.555 grad(E)=2.552 E(BOND)=693.869 E(ANGL)=134.920 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1808.689 E(ELEC)=-27330.020 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0032 ----------------------- | Etotal =-21809.657 grad(E)=2.562 E(BOND)=693.883 E(ANGL)=134.780 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1808.324 E(ELEC)=-27329.631 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-21809.830 grad(E)=2.572 E(BOND)=695.801 E(ANGL)=136.306 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1807.318 E(ELEC)=-27332.242 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0003 ----------------------- | Etotal =-21809.936 grad(E)=2.554 E(BOND)=695.026 E(ANGL)=135.619 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1807.689 E(ELEC)=-27331.256 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21810.110 grad(E)=2.549 E(BOND)=694.517 E(ANGL)=135.355 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1807.341 E(ELEC)=-27330.311 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-21810.130 grad(E)=2.549 E(BOND)=694.327 E(ANGL)=135.241 | | E(DIHE)=2794.276 E(IMPR)=1.754 E(VDW )=1807.182 E(ELEC)=-27329.867 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (refx=x) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 806015 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 =-24045.551 grad(E)=2.347 E(BOND)=694.327 E(ANGL)=135.241 | | E(DIHE)=558.855 E(IMPR)=1.754 E(VDW )=1807.182 E(ELEC)=-27329.867 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=84.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24054.744 grad(E)=2.006 E(BOND)=690.195 E(ANGL)=135.651 | | E(DIHE)=559.058 E(IMPR)=1.841 E(VDW )=1805.766 E(ELEC)=-27333.295 | | E(HARM)=0.010 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=83.796 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24076.922 grad(E)=2.385 E(BOND)=684.552 E(ANGL)=144.180 | | E(DIHE)=560.283 E(IMPR)=2.496 E(VDW )=1798.782 E(ELEC)=-27351.138 | | E(HARM)=0.378 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=82.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24106.956 grad(E)=1.939 E(BOND)=677.519 E(ANGL)=162.338 | | E(DIHE)=560.389 E(IMPR)=4.529 E(VDW )=1789.874 E(ELEC)=-27381.745 | | E(HARM)=1.671 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=76.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24106.994 grad(E)=1.864 E(BOND)=677.013 E(ANGL)=161.507 | | E(DIHE)=560.381 E(IMPR)=4.440 E(VDW )=1790.154 E(ELEC)=-27380.698 | | E(HARM)=1.609 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=76.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24131.963 grad(E)=1.509 E(BOND)=673.583 E(ANGL)=166.309 | | E(DIHE)=561.191 E(IMPR)=6.797 E(VDW )=1779.781 E(ELEC)=-27397.118 | | E(HARM)=2.972 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=72.586 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24136.608 grad(E)=2.145 E(BOND)=677.817 E(ANGL)=172.593 | | E(DIHE)=561.835 E(IMPR)=8.816 E(VDW )=1773.430 E(ELEC)=-27408.111 | | E(HARM)=4.287 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=70.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24145.838 grad(E)=2.743 E(BOND)=686.532 E(ANGL)=183.120 | | E(DIHE)=562.886 E(IMPR)=15.015 E(VDW )=1757.120 E(ELEC)=-27430.670 | | E(HARM)=8.521 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=65.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24154.340 grad(E)=1.504 E(BOND)=674.564 E(ANGL)=177.125 | | E(DIHE)=562.418 E(IMPR)=12.241 E(VDW )=1763.390 E(ELEC)=-27421.529 | | E(HARM)=6.534 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=67.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24166.904 grad(E)=1.144 E(BOND)=672.242 E(ANGL)=178.114 | | E(DIHE)=562.694 E(IMPR)=13.771 E(VDW )=1759.072 E(ELEC)=-27428.583 | | E(HARM)=7.631 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=66.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24169.171 grad(E)=1.580 E(BOND)=674.186 E(ANGL)=179.947 | | E(DIHE)=562.888 E(IMPR)=14.821 E(VDW )=1756.474 E(ELEC)=-27433.048 | | E(HARM)=8.441 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=65.653 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24180.733 grad(E)=1.666 E(BOND)=675.332 E(ANGL)=183.373 | | E(DIHE)=563.364 E(IMPR)=19.361 E(VDW )=1749.929 E(ELEC)=-27449.749 | | E(HARM)=11.846 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=63.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24181.334 grad(E)=1.326 E(BOND)=673.440 E(ANGL)=182.175 | | E(DIHE)=563.267 E(IMPR)=18.475 E(VDW )=1751.034 E(ELEC)=-27446.711 | | E(HARM)=11.152 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=63.644 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24192.394 grad(E)=1.020 E(BOND)=672.464 E(ANGL)=186.449 | | E(DIHE)=563.718 E(IMPR)=22.231 E(VDW )=1746.670 E(ELEC)=-27462.088 | | E(HARM)=14.376 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=62.075 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24193.567 grad(E)=1.331 E(BOND)=673.963 E(ANGL)=189.374 | | E(DIHE)=563.945 E(IMPR)=24.082 E(VDW )=1744.899 E(ELEC)=-27469.087 | | E(HARM)=16.038 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=61.413 | | 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= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-24201.790 grad(E)=1.598 E(BOND)=671.282 E(ANGL)=196.554 | | E(DIHE)=564.498 E(IMPR)=28.629 E(VDW )=1742.811 E(ELEC)=-27489.952 | | E(HARM)=21.074 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=60.700 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24202.851 grad(E)=1.144 E(BOND)=670.050 E(ANGL)=194.155 | | E(DIHE)=564.347 E(IMPR)=27.435 E(VDW )=1743.225 E(ELEC)=-27484.724 | | E(HARM)=19.708 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=60.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24210.921 grad(E)=0.922 E(BOND)=667.320 E(ANGL)=196.273 | | E(DIHE)=564.504 E(IMPR)=28.365 E(VDW )=1743.189 E(ELEC)=-27494.847 | | E(HARM)=21.821 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=61.029 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24211.234 grad(E)=1.106 E(BOND)=667.618 E(ANGL)=197.139 | | E(DIHE)=564.547 E(IMPR)=28.606 E(VDW )=1743.229 E(ELEC)=-27497.269 | | E(HARM)=22.374 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=61.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24218.499 grad(E)=1.166 E(BOND)=669.058 E(ANGL)=197.640 | | E(DIHE)=564.865 E(IMPR)=29.839 E(VDW )=1740.626 E(ELEC)=-27508.894 | | E(HARM)=25.664 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=60.839 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24218.527 grad(E)=1.097 E(BOND)=668.673 E(ANGL)=197.516 | | E(DIHE)=564.845 E(IMPR)=29.761 E(VDW )=1740.764 E(ELEC)=-27508.211 | | E(HARM)=25.456 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=60.849 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24225.946 grad(E)=0.989 E(BOND)=669.526 E(ANGL)=195.879 | | E(DIHE)=565.050 E(IMPR)=30.882 E(VDW )=1736.796 E(ELEC)=-27515.680 | | E(HARM)=29.002 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=60.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24225.952 grad(E)=1.016 E(BOND)=669.657 E(ANGL)=195.884 | | E(DIHE)=565.056 E(IMPR)=30.917 E(VDW )=1736.691 E(ELEC)=-27515.893 | | E(HARM)=29.112 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=60.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24232.919 grad(E)=1.014 E(BOND)=668.219 E(ANGL)=195.675 | | E(DIHE)=565.290 E(IMPR)=30.446 E(VDW )=1733.318 E(ELEC)=-27520.839 | | E(HARM)=31.492 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=61.763 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24232.957 grad(E)=1.092 E(BOND)=668.413 E(ANGL)=195.774 | | E(DIHE)=565.311 E(IMPR)=30.417 E(VDW )=1733.069 E(ELEC)=-27521.234 | | E(HARM)=31.701 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=61.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24238.124 grad(E)=1.148 E(BOND)=667.654 E(ANGL)=197.690 | | E(DIHE)=565.870 E(IMPR)=29.836 E(VDW )=1730.030 E(ELEC)=-27527.793 | | E(HARM)=34.489 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=62.758 | | 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= -0.0001 ----------------------- | Etotal =-24238.513 grad(E)=0.882 E(BOND)=666.847 E(ANGL)=197.003 | | E(DIHE)=565.748 E(IMPR)=29.938 E(VDW )=1730.617 E(ELEC)=-27526.422 | | E(HARM)=33.860 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=62.559 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24243.292 grad(E)=0.660 E(BOND)=665.690 E(ANGL)=197.700 | | E(DIHE)=566.186 E(IMPR)=30.303 E(VDW )=1729.100 E(ELEC)=-27531.844 | | E(HARM)=35.868 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=62.541 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-24243.945 grad(E)=0.881 E(BOND)=666.168 E(ANGL)=198.522 | | E(DIHE)=566.425 E(IMPR)=30.523 E(VDW )=1728.358 E(ELEC)=-27534.725 | | E(HARM)=37.004 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=62.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24247.343 grad(E)=1.140 E(BOND)=666.037 E(ANGL)=202.635 | | E(DIHE)=567.391 E(IMPR)=31.721 E(VDW )=1726.375 E(ELEC)=-27545.575 | | E(HARM)=40.825 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=61.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24247.883 grad(E)=0.807 E(BOND)=665.105 E(ANGL)=201.205 | | E(DIHE)=567.123 E(IMPR)=31.380 E(VDW )=1726.875 E(ELEC)=-27542.627 | | E(HARM)=39.743 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=62.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24252.093 grad(E)=0.621 E(BOND)=664.325 E(ANGL)=203.705 | | E(DIHE)=567.674 E(IMPR)=32.105 E(VDW )=1725.886 E(ELEC)=-27550.640 | | E(HARM)=41.907 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=61.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24252.355 grad(E)=0.777 E(BOND)=664.677 E(ANGL)=204.777 | | E(DIHE)=567.855 E(IMPR)=32.353 E(VDW )=1725.601 E(ELEC)=-27553.214 | | E(HARM)=42.640 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=61.305 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-24255.737 grad(E)=0.900 E(BOND)=664.937 E(ANGL)=208.800 | | E(DIHE)=568.541 E(IMPR)=33.362 E(VDW )=1723.906 E(ELEC)=-27562.972 | | E(HARM)=45.433 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=60.681 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24255.835 grad(E)=0.769 E(BOND)=664.536 E(ANGL)=208.099 | | E(DIHE)=568.439 E(IMPR)=33.209 E(VDW )=1724.133 E(ELEC)=-27561.570 | | E(HARM)=45.014 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=60.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24259.318 grad(E)=0.692 E(BOND)=663.682 E(ANGL)=210.096 | | E(DIHE)=569.042 E(IMPR)=34.241 E(VDW )=1722.431 E(ELEC)=-27567.307 | | E(HARM)=47.360 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=59.788 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24259.320 grad(E)=0.710 E(BOND)=663.719 E(ANGL)=210.172 | | E(DIHE)=569.059 E(IMPR)=34.271 E(VDW )=1722.387 E(ELEC)=-27567.467 | | E(HARM)=47.428 E(CDIH)=1.349 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24262.499 grad(E)=0.710 E(BOND)=663.348 E(ANGL)=210.107 | | E(DIHE)=569.434 E(IMPR)=34.928 E(VDW )=1720.658 E(ELEC)=-27570.733 | | E(HARM)=49.110 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=59.285 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24262.507 grad(E)=0.745 E(BOND)=663.428 E(ANGL)=210.134 | | E(DIHE)=569.453 E(IMPR)=34.964 E(VDW )=1720.576 E(ELEC)=-27570.897 | | E(HARM)=49.199 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=59.263 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24265.718 grad(E)=0.676 E(BOND)=662.927 E(ANGL)=210.006 | | E(DIHE)=569.888 E(IMPR)=35.393 E(VDW )=1718.715 E(ELEC)=-27573.655 | | E(HARM)=50.635 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=59.154 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24316.353 grad(E)=0.698 E(BOND)=662.927 E(ANGL)=210.006 | | E(DIHE)=569.888 E(IMPR)=35.393 E(VDW )=1718.715 E(ELEC)=-27573.655 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=59.154 | | 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= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-24311.293 grad(E)=2.198 E(BOND)=668.670 E(ANGL)=211.421 | | E(DIHE)=569.846 E(IMPR)=36.069 E(VDW )=1717.952 E(ELEC)=-27577.362 | | E(HARM)=0.081 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=59.074 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24318.044 grad(E)=0.552 E(BOND)=662.297 E(ANGL)=210.125 | | E(DIHE)=569.867 E(IMPR)=35.611 E(VDW )=1718.446 E(ELEC)=-27574.892 | | E(HARM)=0.009 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=59.120 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24319.635 grad(E)=0.399 E(BOND)=662.189 E(ANGL)=210.444 | | E(DIHE)=569.890 E(IMPR)=35.939 E(VDW )=1718.152 E(ELEC)=-27576.799 | | E(HARM)=0.029 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=59.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24320.240 grad(E)=0.576 E(BOND)=662.758 E(ANGL)=211.077 | | E(DIHE)=569.918 E(IMPR)=36.309 E(VDW )=1717.846 E(ELEC)=-27578.893 | | E(HARM)=0.073 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=59.252 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24322.461 grad(E)=0.639 E(BOND)=662.499 E(ANGL)=212.274 | | E(DIHE)=570.023 E(IMPR)=37.264 E(VDW )=1716.710 E(ELEC)=-27582.897 | | E(HARM)=0.226 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=59.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24322.462 grad(E)=0.647 E(BOND)=662.514 E(ANGL)=212.296 | | E(DIHE)=570.025 E(IMPR)=37.277 E(VDW )=1716.696 E(ELEC)=-27582.948 | | E(HARM)=0.229 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=59.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24325.069 grad(E)=0.570 E(BOND)=661.585 E(ANGL)=214.094 | | E(DIHE)=570.194 E(IMPR)=38.345 E(VDW )=1714.943 E(ELEC)=-27586.380 | | E(HARM)=0.500 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=60.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24325.151 grad(E)=0.671 E(BOND)=661.630 E(ANGL)=214.585 | | E(DIHE)=570.231 E(IMPR)=38.576 E(VDW )=1714.591 E(ELEC)=-27587.101 | | E(HARM)=0.576 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=60.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24327.739 grad(E)=0.618 E(BOND)=661.528 E(ANGL)=216.740 | | E(DIHE)=570.488 E(IMPR)=40.041 E(VDW )=1712.151 E(ELEC)=-27591.767 | | E(HARM)=1.131 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=60.499 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24327.743 grad(E)=0.596 E(BOND)=661.474 E(ANGL)=216.645 | | E(DIHE)=570.479 E(IMPR)=39.988 E(VDW )=1712.233 E(ELEC)=-27591.602 | | E(HARM)=1.107 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=60.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24330.167 grad(E)=0.539 E(BOND)=661.664 E(ANGL)=218.011 | | E(DIHE)=570.692 E(IMPR)=41.141 E(VDW )=1710.306 E(ELEC)=-27595.398 | | E(HARM)=1.669 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=60.465 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-24330.255 grad(E)=0.647 E(BOND)=661.990 E(ANGL)=218.420 | | E(DIHE)=570.742 E(IMPR)=41.411 E(VDW )=1709.879 E(ELEC)=-27596.270 | | E(HARM)=1.820 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=60.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24332.807 grad(E)=0.596 E(BOND)=662.173 E(ANGL)=220.453 | | E(DIHE)=571.074 E(IMPR)=42.813 E(VDW )=1707.992 E(ELEC)=-27601.741 | | E(HARM)=2.746 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=60.256 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24332.808 grad(E)=0.608 E(BOND)=662.209 E(ANGL)=220.505 | | E(DIHE)=571.081 E(IMPR)=42.842 E(VDW )=1707.955 E(ELEC)=-27601.853 | | E(HARM)=2.767 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=60.252 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24335.568 grad(E)=0.560 E(BOND)=661.985 E(ANGL)=221.919 | | E(DIHE)=571.448 E(IMPR)=44.031 E(VDW )=1706.988 E(ELEC)=-27607.126 | | E(HARM)=3.761 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=59.948 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-24335.709 grad(E)=0.696 E(BOND)=662.276 E(ANGL)=222.463 | | E(DIHE)=571.554 E(IMPR)=44.376 E(VDW )=1706.734 E(ELEC)=-27608.625 | | E(HARM)=4.080 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=59.869 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24338.301 grad(E)=0.724 E(BOND)=662.380 E(ANGL)=224.682 | | E(DIHE)=572.075 E(IMPR)=45.720 E(VDW )=1706.094 E(ELEC)=-27615.618 | | E(HARM)=5.655 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=59.219 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24338.328 grad(E)=0.653 E(BOND)=662.198 E(ANGL)=224.423 | | E(DIHE)=572.025 E(IMPR)=45.592 E(VDW )=1706.147 E(ELEC)=-27614.965 | | E(HARM)=5.494 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=59.277 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24340.988 grad(E)=0.582 E(BOND)=661.592 E(ANGL)=226.116 | | E(DIHE)=572.525 E(IMPR)=46.368 E(VDW )=1705.806 E(ELEC)=-27620.474 | | E(HARM)=6.898 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=58.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24341.053 grad(E)=0.678 E(BOND)=661.746 E(ANGL)=226.506 | | E(DIHE)=572.618 E(IMPR)=46.516 E(VDW )=1705.755 E(ELEC)=-27621.492 | | E(HARM)=7.181 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=58.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24343.952 grad(E)=0.640 E(BOND)=661.397 E(ANGL)=227.957 | | E(DIHE)=573.092 E(IMPR)=47.155 E(VDW )=1705.187 E(ELEC)=-27627.678 | | E(HARM)=9.087 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=58.241 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24343.962 grad(E)=0.680 E(BOND)=661.482 E(ANGL)=228.088 | | E(DIHE)=573.124 E(IMPR)=47.199 E(VDW )=1705.156 E(ELEC)=-27628.080 | | E(HARM)=9.221 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=58.222 | | 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 806240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24346.605 grad(E)=0.668 E(BOND)=662.156 E(ANGL)=229.330 | | E(DIHE)=573.745 E(IMPR)=47.513 E(VDW )=1704.182 E(ELEC)=-27634.565 | | E(HARM)=11.503 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=57.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24346.628 grad(E)=0.610 E(BOND)=661.953 E(ANGL)=229.173 | | E(DIHE)=573.691 E(IMPR)=47.482 E(VDW )=1704.258 E(ELEC)=-27634.008 | | E(HARM)=11.294 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=58.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24348.615 grad(E)=0.614 E(BOND)=661.793 E(ANGL)=228.962 | | E(DIHE)=574.144 E(IMPR)=47.470 E(VDW )=1703.417 E(ELEC)=-27636.977 | | E(HARM)=13.020 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=58.068 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24348.624 grad(E)=0.575 E(BOND)=661.719 E(ANGL)=228.948 | | E(DIHE)=574.115 E(IMPR)=47.469 E(VDW )=1703.467 E(ELEC)=-27636.786 | | E(HARM)=12.903 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=58.063 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24350.314 grad(E)=0.528 E(BOND)=661.129 E(ANGL)=228.752 | | E(DIHE)=574.312 E(IMPR)=47.348 E(VDW )=1702.586 E(ELEC)=-27638.519 | | E(HARM)=14.329 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=58.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24350.315 grad(E)=0.516 E(BOND)=661.120 E(ANGL)=228.747 | | E(DIHE)=574.306 E(IMPR)=47.350 E(VDW )=1702.607 E(ELEC)=-27638.476 | | E(HARM)=14.292 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=58.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24351.667 grad(E)=0.467 E(BOND)=660.848 E(ANGL)=229.313 | | E(DIHE)=574.545 E(IMPR)=47.263 E(VDW )=1701.682 E(ELEC)=-27640.566 | | E(HARM)=15.367 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=58.505 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24351.669 grad(E)=0.449 E(BOND)=660.823 E(ANGL)=229.281 | | E(DIHE)=574.536 E(IMPR)=47.265 E(VDW )=1701.716 E(ELEC)=-27640.487 | | E(HARM)=15.325 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=58.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24352.863 grad(E)=0.378 E(BOND)=660.384 E(ANGL)=229.527 | | E(DIHE)=574.635 E(IMPR)=47.248 E(VDW )=1701.057 E(ELEC)=-27642.009 | | E(HARM)=16.005 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=58.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24352.899 grad(E)=0.446 E(BOND)=660.423 E(ANGL)=229.623 | | E(DIHE)=574.656 E(IMPR)=47.248 E(VDW )=1700.927 E(ELEC)=-27642.323 | | E(HARM)=16.151 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=58.887 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24353.688 grad(E)=0.551 E(BOND)=660.028 E(ANGL)=230.045 | | E(DIHE)=574.736 E(IMPR)=47.249 E(VDW )=1700.402 E(ELEC)=-27643.724 | | E(HARM)=16.877 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=59.202 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-24353.795 grad(E)=0.397 E(BOND)=659.925 E(ANGL)=229.883 | | E(DIHE)=574.714 E(IMPR)=47.245 E(VDW )=1700.530 E(ELEC)=-27643.363 | | E(HARM)=16.684 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=59.119 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24354.714 grad(E)=0.332 E(BOND)=659.776 E(ANGL)=229.701 | | E(DIHE)=574.820 E(IMPR)=47.368 E(VDW )=1700.302 E(ELEC)=-27644.278 | | E(HARM)=17.028 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=59.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-24354.798 grad(E)=0.439 E(BOND)=659.896 E(ANGL)=229.690 | | E(DIHE)=574.864 E(IMPR)=47.424 E(VDW )=1700.217 E(ELEC)=-27644.651 | | E(HARM)=17.176 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=59.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24355.732 grad(E)=0.390 E(BOND)=660.531 E(ANGL)=229.110 | | E(DIHE)=574.934 E(IMPR)=47.835 E(VDW )=1699.687 E(ELEC)=-27646.357 | | E(HARM)=17.611 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=59.444 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24355.735 grad(E)=0.371 E(BOND)=660.472 E(ANGL)=229.128 | | E(DIHE)=574.930 E(IMPR)=47.814 E(VDW )=1699.712 E(ELEC)=-27646.270 | | E(HARM)=17.587 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=59.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24356.522 grad(E)=0.333 E(BOND)=660.985 E(ANGL)=228.655 | | E(DIHE)=575.061 E(IMPR)=48.185 E(VDW )=1699.315 E(ELEC)=-27647.416 | | E(HARM)=17.837 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=59.415 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17123 1.87336 36.48484 velocity [A/ps] : -0.00516 -0.02014 0.00975 ang. mom. [amu A/ps] : -29242.66690 -19962.52284 -1705.41091 kin. ener. [Kcal/mol] : 0.18465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17123 1.87336 36.48484 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22634.050 E(kin)=1740.309 temperature=99.632 | | Etotal =-24374.358 grad(E)=0.370 E(BOND)=660.985 E(ANGL)=228.655 | | E(DIHE)=575.061 E(IMPR)=48.185 E(VDW )=1699.315 E(ELEC)=-27647.416 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=59.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20581.287 E(kin)=1417.832 temperature=81.170 | | Etotal =-21999.120 grad(E)=16.581 E(BOND)=1346.255 E(ANGL)=667.508 | | E(DIHE)=593.271 E(IMPR)=74.785 E(VDW )=1700.943 E(ELEC)=-26877.611 | | E(HARM)=425.711 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=65.164 | | 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)=-21440.728 E(kin)=1410.319 temperature=80.740 | | Etotal =-22851.047 grad(E)=12.942 E(BOND)=1009.286 E(ANGL)=531.006 | | E(DIHE)=581.978 E(IMPR)=62.188 E(VDW )=1747.663 E(ELEC)=-27204.477 | | E(HARM)=352.495 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=65.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=652.258 E(kin)=174.823 temperature=10.009 | | Etotal =569.793 grad(E)=2.484 E(BOND)=114.870 E(ANGL)=103.462 | | E(DIHE)=4.676 E(IMPR)=7.031 E(VDW )=40.406 E(ELEC)=301.803 | | E(HARM)=144.426 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=3.204 | | 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 806367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20880.559 E(kin)=1795.981 temperature=102.819 | | Etotal =-22676.540 grad(E)=15.240 E(BOND)=986.272 E(ANGL)=626.638 | | E(DIHE)=613.120 E(IMPR)=73.448 E(VDW )=1758.849 E(ELEC)=-27183.902 | | E(HARM)=380.502 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=61.966 | | 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)=-20654.469 E(kin)=1810.152 temperature=103.630 | | Etotal =-22464.622 grad(E)=14.766 E(BOND)=1089.303 E(ANGL)=617.167 | | E(DIHE)=604.310 E(IMPR)=76.354 E(VDW )=1730.544 E(ELEC)=-27070.466 | | E(HARM)=420.464 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=62.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.572 E(kin)=150.899 temperature=8.639 | | Etotal =216.181 grad(E)=1.781 E(BOND)=105.133 E(ANGL)=77.406 | | E(DIHE)=5.096 E(IMPR)=1.702 E(VDW )=18.879 E(ELEC)=129.788 | | E(HARM)=27.417 E(CDIH)=0.891 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)=-21047.599 E(kin)=1610.235 temperature=92.185 | | Etotal =-22657.834 grad(E)=13.854 E(BOND)=1049.295 E(ANGL)=574.086 | | E(DIHE)=593.144 E(IMPR)=69.271 E(VDW )=1739.103 E(ELEC)=-27137.472 | | E(HARM)=386.480 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=63.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=614.473 E(kin)=258.135 temperature=14.778 | | Etotal =472.261 grad(E)=2.346 E(BOND)=117.153 E(ANGL)=101.015 | | E(DIHE)=12.190 E(IMPR)=8.737 E(VDW )=32.677 E(ELEC)=241.774 | | E(HARM)=109.363 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=2.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20760.445 E(kin)=1785.000 temperature=102.190 | | Etotal =-22545.445 grad(E)=14.206 E(BOND)=1029.326 E(ANGL)=590.416 | | E(DIHE)=618.346 E(IMPR)=67.903 E(VDW )=1771.961 E(ELEC)=-27094.503 | | E(HARM)=404.081 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=61.630 | | 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)=-20826.519 E(kin)=1726.877 temperature=98.863 | | Etotal =-22553.396 grad(E)=14.398 E(BOND)=1069.147 E(ANGL)=591.426 | | E(DIHE)=616.847 E(IMPR)=66.919 E(VDW )=1767.631 E(ELEC)=-27133.129 | | E(HARM)=400.374 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=62.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.218 E(kin)=107.420 temperature=6.150 | | Etotal =113.716 grad(E)=1.341 E(BOND)=91.611 E(ANGL)=48.550 | | E(DIHE)=1.408 E(IMPR)=2.174 E(VDW )=16.615 E(ELEC)=46.447 | | E(HARM)=24.119 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=1.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20973.905 E(kin)=1649.116 temperature=94.411 | | Etotal =-22623.021 grad(E)=14.035 E(BOND)=1055.912 E(ANGL)=579.866 | | E(DIHE)=601.045 E(IMPR)=68.487 E(VDW )=1748.613 E(ELEC)=-27136.024 | | E(HARM)=391.111 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=63.348 | | 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)=513.312 E(kin)=226.478 temperature=12.966 | | Etotal =394.235 grad(E)=2.082 E(BOND)=109.704 E(ANGL)=87.494 | | E(DIHE)=14.986 E(IMPR)=7.328 E(VDW )=31.381 E(ELEC)=199.231 | | E(HARM)=90.611 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=2.394 | | 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 806539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20876.326 E(kin)=1743.705 temperature=99.826 | | Etotal =-22620.031 grad(E)=14.251 E(BOND)=1067.771 E(ANGL)=594.848 | | E(DIHE)=600.453 E(IMPR)=66.686 E(VDW )=1772.297 E(ELEC)=-27176.956 | | E(HARM)=385.322 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=66.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20825.703 E(kin)=1766.802 temperature=101.149 | | Etotal =-22592.505 grad(E)=14.394 E(BOND)=1053.738 E(ANGL)=591.765 | | E(DIHE)=610.159 E(IMPR)=68.173 E(VDW )=1763.369 E(ELEC)=-27147.989 | | E(HARM)=398.849 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=64.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.737 E(kin)=73.211 temperature=4.191 | | Etotal =69.922 grad(E)=0.693 E(BOND)=73.438 E(ANGL)=24.230 | | E(DIHE)=5.026 E(IMPR)=2.536 E(VDW )=12.550 E(ELEC)=46.813 | | E(HARM)=6.459 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=2.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20936.855 E(kin)=1678.538 temperature=96.095 | | Etotal =-22615.392 grad(E)=14.125 E(BOND)=1055.368 E(ANGL)=582.841 | | E(DIHE)=603.324 E(IMPR)=68.409 E(VDW )=1752.302 E(ELEC)=-27139.015 | | E(HARM)=393.046 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=63.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=449.333 E(kin)=205.927 temperature=11.789 | | Etotal =343.457 grad(E)=1.842 E(BOND)=101.859 E(ANGL)=76.907 | | E(DIHE)=13.796 E(IMPR)=6.473 E(VDW )=28.614 E(ELEC)=174.197 | | E(HARM)=78.609 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=2.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17167 1.87467 36.48409 velocity [A/ps] : -0.00665 0.01094 -0.00110 ang. mom. [amu A/ps] : -53411.71561 158883.34828 125994.41268 kin. ener. [Kcal/mol] : 0.05786 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17167 1.87467 36.48409 velocity [A/ps] : 0.04155 -0.02631 -0.00712 ang. mom. [amu A/ps] : -1038.33601 187209.10272 319.95380 kin. ener. [Kcal/mol] : 0.86469 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17167 1.87467 36.48409 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19503.913 E(kin)=3501.440 temperature=200.456 | | Etotal =-23005.353 grad(E)=13.916 E(BOND)=1067.771 E(ANGL)=594.848 | | E(DIHE)=600.453 E(IMPR)=66.686 E(VDW )=1772.297 E(ELEC)=-27176.956 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=66.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16972.709 E(kin)=3208.937 temperature=183.710 | | Etotal =-20181.646 grad(E)=22.955 E(BOND)=1820.495 E(ANGL)=1024.670 | | E(DIHE)=615.071 E(IMPR)=89.647 E(VDW )=1701.903 E(ELEC)=-26327.647 | | E(HARM)=822.777 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=64.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17983.777 E(kin)=3075.656 temperature=176.080 | | Etotal =-21059.433 grad(E)=20.244 E(BOND)=1515.374 E(ANGL)=903.139 | | E(DIHE)=606.731 E(IMPR)=76.400 E(VDW )=1785.571 E(ELEC)=-26722.847 | | E(HARM)=701.756 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=68.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=836.069 E(kin)=228.344 temperature=13.073 | | Etotal =709.143 grad(E)=1.730 E(BOND)=138.147 E(ANGL)=105.598 | | E(DIHE)=3.843 E(IMPR)=8.707 E(VDW )=66.147 E(ELEC)=307.035 | | E(HARM)=274.987 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=1.682 | | 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 806058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17275.832 E(kin)=3555.338 temperature=203.541 | | Etotal =-20831.170 grad(E)=21.869 E(BOND)=1541.411 E(ANGL)=1018.065 | | E(DIHE)=620.193 E(IMPR)=85.912 E(VDW )=1850.390 E(ELEC)=-26747.593 | | E(HARM)=721.899 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=73.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17034.681 E(kin)=3553.554 temperature=203.439 | | Etotal =-20588.235 grad(E)=21.809 E(BOND)=1644.741 E(ANGL)=1004.526 | | E(DIHE)=617.537 E(IMPR)=85.508 E(VDW )=1791.062 E(ELEC)=-26573.722 | | E(HARM)=766.548 E(CDIH)=7.879 E(NCS )=0.000 E(NOE )=67.686 | | 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)=140.050 E(kin)=129.954 temperature=7.440 | | Etotal =206.643 grad(E)=0.969 E(BOND)=97.978 E(ANGL)=59.829 | | E(DIHE)=3.765 E(IMPR)=3.527 E(VDW )=38.631 E(ELEC)=157.096 | | E(HARM)=34.925 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=3.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17509.229 E(kin)=3314.605 temperature=189.759 | | Etotal =-20823.834 grad(E)=21.026 E(BOND)=1580.057 E(ANGL)=953.833 | | E(DIHE)=612.134 E(IMPR)=80.954 E(VDW )=1788.317 E(ELEC)=-26648.285 | | E(HARM)=734.152 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=68.323 | | 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 100 steps ----------------------- | E(kin)+E(total)=764.531 E(kin)=302.673 temperature=17.328 | | Etotal =572.974 grad(E)=1.606 E(BOND)=136.111 E(ANGL)=99.675 | | E(DIHE)=6.608 E(IMPR)=8.053 E(VDW )=54.235 E(ELEC)=255.018 | | E(HARM)=198.666 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=2.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17096.271 E(kin)=3394.471 temperature=194.332 | | Etotal =-20490.742 grad(E)=22.040 E(BOND)=1644.415 E(ANGL)=1007.071 | | E(DIHE)=628.125 E(IMPR)=89.000 E(VDW )=1789.468 E(ELEC)=-26516.835 | | E(HARM)=787.688 E(CDIH)=9.119 E(NCS )=0.000 E(NOE )=71.208 | | 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)=-17195.654 E(kin)=3459.229 temperature=198.039 | | Etotal =-20654.883 grad(E)=21.551 E(BOND)=1626.899 E(ANGL)=999.626 | | E(DIHE)=623.019 E(IMPR)=83.335 E(VDW )=1818.633 E(ELEC)=-26662.242 | | E(HARM)=780.092 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=68.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.560 E(kin)=94.901 temperature=5.433 | | Etotal =113.412 grad(E)=0.825 E(BOND)=83.419 E(ANGL)=46.674 | | E(DIHE)=2.284 E(IMPR)=1.855 E(VDW )=21.559 E(ELEC)=56.979 | | E(HARM)=29.125 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=2.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17404.704 E(kin)=3362.813 temperature=192.519 | | Etotal =-20767.517 grad(E)=21.201 E(BOND)=1595.671 E(ANGL)=969.097 | | E(DIHE)=615.763 E(IMPR)=81.748 E(VDW )=1798.422 E(ELEC)=-26652.937 | | E(HARM)=749.465 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=68.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=642.582 E(kin)=262.153 temperature=15.008 | | Etotal =479.058 grad(E)=1.417 E(BOND)=123.117 E(ANGL)=88.405 | | E(DIHE)=7.562 E(IMPR)=6.756 E(VDW )=48.168 E(ELEC)=210.907 | | E(HARM)=164.511 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=2.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17272.782 E(kin)=3692.413 temperature=211.389 | | Etotal =-20965.194 grad(E)=20.262 E(BOND)=1471.952 E(ANGL)=919.516 | | E(DIHE)=611.895 E(IMPR)=78.359 E(VDW )=1849.675 E(ELEC)=-26683.355 | | E(HARM)=707.374 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=72.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17124.488 E(kin)=3530.239 temperature=202.104 | | Etotal =-20654.728 grad(E)=21.580 E(BOND)=1606.550 E(ANGL)=1008.307 | | E(DIHE)=619.492 E(IMPR)=88.298 E(VDW )=1820.884 E(ELEC)=-26648.562 | | E(HARM)=775.286 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=68.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.891 E(kin)=77.942 temperature=4.462 | | Etotal =113.827 grad(E)=0.623 E(BOND)=77.599 E(ANGL)=37.446 | | E(DIHE)=3.897 E(IMPR)=5.686 E(VDW )=23.074 E(ELEC)=86.386 | | E(HARM)=27.980 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=5.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17334.650 E(kin)=3404.670 temperature=194.916 | | Etotal =-20739.320 grad(E)=21.296 E(BOND)=1598.391 E(ANGL)=978.900 | | E(DIHE)=616.695 E(IMPR)=83.385 E(VDW )=1804.037 E(ELEC)=-26651.843 | | E(HARM)=755.921 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=68.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=570.302 E(kin)=241.491 temperature=13.825 | | Etotal =421.601 grad(E)=1.276 E(BOND)=113.560 E(ANGL)=80.625 | | E(DIHE)=7.021 E(IMPR)=7.097 E(VDW )=44.360 E(ELEC)=187.698 | | E(HARM)=143.592 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17196 1.87507 36.48332 velocity [A/ps] : 0.00492 0.01434 0.01042 ang. mom. [amu A/ps] : 6223.90399 -12411.23841 -22251.56949 kin. ener. [Kcal/mol] : 0.11847 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17196 1.87507 36.48332 velocity [A/ps] : -0.01186 0.00148 -0.03428 ang. mom. [amu A/ps] : 68309.62427 74045.07196 -6762.34213 kin. ener. [Kcal/mol] : 0.46157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17196 1.87507 36.48332 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16461.312 E(kin)=5211.256 temperature=298.342 | | Etotal =-21672.568 grad(E)=19.807 E(BOND)=1471.952 E(ANGL)=919.516 | | E(DIHE)=611.895 E(IMPR)=78.359 E(VDW )=1849.675 E(ELEC)=-26683.355 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=72.473 | | 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 806133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13187.115 E(kin)=5029.343 temperature=287.927 | | Etotal =-18216.458 grad(E)=27.260 E(BOND)=2373.029 E(ANGL)=1432.467 | | E(DIHE)=627.483 E(IMPR)=105.409 E(VDW )=1719.117 E(ELEC)=-25803.386 | | E(HARM)=1234.262 E(CDIH)=12.454 E(NCS )=0.000 E(NOE )=82.707 | | 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)=-14552.275 E(kin)=4701.105 temperature=269.136 | | Etotal =-19253.380 grad(E)=25.216 E(BOND)=2015.872 E(ANGL)=1282.408 | | E(DIHE)=620.235 E(IMPR)=93.795 E(VDW )=1843.340 E(ELEC)=-26211.880 | | E(HARM)=1018.046 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=75.497 | | 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)=1083.366 E(kin)=262.554 temperature=15.031 | | Etotal =941.024 grad(E)=1.666 E(BOND)=160.801 E(ANGL)=137.148 | | E(DIHE)=5.530 E(IMPR)=8.023 E(VDW )=86.345 E(ELEC)=370.603 | | E(HARM)=410.567 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=3.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13517.408 E(kin)=5335.395 temperature=305.449 | | Etotal =-18852.803 grad(E)=26.872 E(BOND)=2143.399 E(ANGL)=1413.623 | | E(DIHE)=626.404 E(IMPR)=102.808 E(VDW )=1888.316 E(ELEC)=-26229.656 | | E(HARM)=1119.425 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=76.414 | | 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)=-13258.438 E(kin)=5304.285 temperature=303.668 | | Etotal =-18562.724 grad(E)=26.917 E(BOND)=2189.658 E(ANGL)=1424.766 | | E(DIHE)=627.398 E(IMPR)=100.336 E(VDW )=1800.110 E(ELEC)=-25943.541 | | E(HARM)=1155.074 E(CDIH)=9.849 E(NCS )=0.000 E(NOE )=73.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.636 E(kin)=114.130 temperature=6.534 | | Etotal =198.674 grad(E)=0.769 E(BOND)=109.205 E(ANGL)=68.563 | | E(DIHE)=3.265 E(IMPR)=3.517 E(VDW )=50.129 E(ELEC)=164.078 | | E(HARM)=28.113 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13905.357 E(kin)=5002.695 temperature=286.402 | | Etotal =-18908.052 grad(E)=26.066 E(BOND)=2102.765 E(ANGL)=1353.587 | | E(DIHE)=623.816 E(IMPR)=97.066 E(VDW )=1821.725 E(ELEC)=-26077.711 | | E(HARM)=1086.560 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=74.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1006.980 E(kin)=363.231 temperature=20.795 | | Etotal =762.725 grad(E)=1.551 E(BOND)=162.609 E(ANGL)=129.699 | | E(DIHE)=5.783 E(IMPR)=7.005 E(VDW )=73.833 E(ELEC)=316.442 | | E(HARM)=298.952 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=4.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13417.542 E(kin)=5103.636 temperature=292.180 | | Etotal =-18521.178 grad(E)=27.249 E(BOND)=2205.794 E(ANGL)=1439.790 | | E(DIHE)=636.093 E(IMPR)=97.925 E(VDW )=1869.171 E(ELEC)=-26036.089 | | E(HARM)=1181.503 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=75.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13512.487 E(kin)=5216.353 temperature=298.633 | | Etotal =-18728.841 grad(E)=26.594 E(BOND)=2165.055 E(ANGL)=1378.672 | | E(DIHE)=632.914 E(IMPR)=91.345 E(VDW )=1852.592 E(ELEC)=-26077.112 | | E(HARM)=1140.242 E(CDIH)=10.288 E(NCS )=0.000 E(NOE )=77.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.887 E(kin)=96.658 temperature=5.534 | | Etotal =114.928 grad(E)=0.710 E(BOND)=107.468 E(ANGL)=53.186 | | E(DIHE)=3.416 E(IMPR)=3.654 E(VDW )=30.173 E(ELEC)=80.964 | | E(HARM)=28.393 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=3.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13774.400 E(kin)=5073.915 temperature=290.479 | | Etotal =-18848.315 grad(E)=26.242 E(BOND)=2123.528 E(ANGL)=1361.949 | | E(DIHE)=626.849 E(IMPR)=95.159 E(VDW )=1832.014 E(ELEC)=-26077.511 | | E(HARM)=1104.454 E(CDIH)=9.815 E(NCS )=0.000 E(NOE )=75.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=843.308 E(kin)=318.145 temperature=18.214 | | Etotal =631.960 grad(E)=1.354 E(BOND)=149.465 E(ANGL)=110.893 | | E(DIHE)=6.677 E(IMPR)=6.666 E(VDW )=64.416 E(ELEC)=262.569 | | E(HARM)=245.948 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13544.530 E(kin)=5563.914 temperature=318.531 | | Etotal =-19108.444 grad(E)=24.897 E(BOND)=1962.306 E(ANGL)=1300.919 | | E(DIHE)=626.483 E(IMPR)=97.834 E(VDW )=1870.251 E(ELEC)=-26160.684 | | E(HARM)=1095.927 E(CDIH)=7.753 E(NCS )=0.000 E(NOE )=90.767 | | 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)=-13462.019 E(kin)=5272.017 temperature=301.820 | | Etotal =-18734.036 grad(E)=26.602 E(BOND)=2152.892 E(ANGL)=1394.978 | | E(DIHE)=633.242 E(IMPR)=102.047 E(VDW )=1865.651 E(ELEC)=-26098.846 | | E(HARM)=1128.801 E(CDIH)=9.006 E(NCS )=0.000 E(NOE )=78.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.093 E(kin)=92.721 temperature=5.308 | | Etotal =105.855 grad(E)=0.742 E(BOND)=105.651 E(ANGL)=53.654 | | E(DIHE)=3.296 E(IMPR)=2.120 E(VDW )=14.377 E(ELEC)=79.291 | | E(HARM)=22.936 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=12.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13696.305 E(kin)=5123.440 temperature=293.314 | | Etotal =-18819.745 grad(E)=26.332 E(BOND)=2130.869 E(ANGL)=1370.206 | | E(DIHE)=628.447 E(IMPR)=96.881 E(VDW )=1840.423 E(ELEC)=-26082.845 | | E(HARM)=1110.541 E(CDIH)=9.612 E(NCS )=0.000 E(NOE )=76.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=743.045 E(kin)=292.267 temperature=16.732 | | Etotal =552.069 grad(E)=1.240 E(BOND)=140.382 E(ANGL)=100.733 | | E(DIHE)=6.619 E(IMPR)=6.584 E(VDW )=58.102 E(ELEC)=231.006 | | E(HARM)=213.566 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=7.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16975 1.87241 36.48451 velocity [A/ps] : -0.01854 0.01480 0.02348 ang. mom. [amu A/ps] : 158747.51283 168557.78017 -53415.27325 kin. ener. [Kcal/mol] : 0.39004 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16975 1.87241 36.48451 velocity [A/ps] : -0.07723 0.01572 0.01752 ang. mom. [amu A/ps] : -59444.00983-119004.02747 48258.06107 kin. ener. [Kcal/mol] : 2.28265 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16975 1.87241 36.48451 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13004.209 E(kin)=7200.163 temperature=412.206 | | Etotal =-20204.372 grad(E)=24.370 E(BOND)=1962.306 E(ANGL)=1300.919 | | E(DIHE)=626.483 E(IMPR)=97.834 E(VDW )=1870.251 E(ELEC)=-26160.684 | | E(HARM)=0.000 E(CDIH)=7.753 E(NCS )=0.000 E(NOE )=90.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9370.030 E(kin)=6662.834 temperature=381.444 | | Etotal =-16032.864 grad(E)=32.207 E(BOND)=2920.168 E(ANGL)=1899.993 | | E(DIHE)=650.570 E(IMPR)=128.105 E(VDW )=1696.711 E(ELEC)=-25124.487 | | E(HARM)=1706.054 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=77.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10987.792 E(kin)=6382.783 temperature=365.411 | | Etotal =-17370.575 grad(E)=29.488 E(BOND)=2488.057 E(ANGL)=1680.568 | | E(DIHE)=637.900 E(IMPR)=114.838 E(VDW )=1816.064 E(ELEC)=-25581.829 | | E(HARM)=1381.783 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=82.252 | | 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 50 steps ----------------------- | E(kin)+E(total)=1241.033 E(kin)=298.158 temperature=17.069 | | Etotal =1138.857 grad(E)=1.678 E(BOND)=191.976 E(ANGL)=149.629 | | E(DIHE)=5.931 E(IMPR)=7.974 E(VDW )=89.837 E(ELEC)=388.032 | | E(HARM)=572.175 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=6.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9756.512 E(kin)=7021.641 temperature=401.985 | | Etotal =-16778.152 grad(E)=31.499 E(BOND)=2727.667 E(ANGL)=1862.341 | | E(DIHE)=646.960 E(IMPR)=121.884 E(VDW )=1925.101 E(ELEC)=-25599.934 | | E(HARM)=1445.673 E(CDIH)=15.359 E(NCS )=0.000 E(NOE )=76.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9451.395 E(kin)=7060.509 temperature=404.210 | | Etotal =-16511.904 grad(E)=31.251 E(BOND)=2722.149 E(ANGL)=1827.386 | | E(DIHE)=646.496 E(IMPR)=119.950 E(VDW )=1806.587 E(ELEC)=-25229.170 | | E(HARM)=1501.645 E(CDIH)=11.404 E(NCS )=0.000 E(NOE )=81.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.308 E(kin)=142.857 temperature=8.179 | | Etotal =245.130 grad(E)=0.854 E(BOND)=116.363 E(ANGL)=72.062 | | E(DIHE)=2.525 E(IMPR)=3.941 E(VDW )=60.783 E(ELEC)=196.722 | | E(HARM)=71.201 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=5.900 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10219.593 E(kin)=6721.646 temperature=384.811 | | Etotal =-16941.239 grad(E)=30.369 E(BOND)=2605.103 E(ANGL)=1753.977 | | E(DIHE)=642.198 E(IMPR)=117.394 E(VDW )=1811.325 E(ELEC)=-25405.499 | | E(HARM)=1441.714 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=81.950 | | 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 100 steps ----------------------- | E(kin)+E(total)=1172.482 E(kin)=411.681 temperature=23.569 | | Etotal =928.908 grad(E)=1.597 E(BOND)=197.224 E(ANGL)=138.491 | | E(DIHE)=6.265 E(IMPR)=6.789 E(VDW )=76.845 E(ELEC)=354.579 | | E(HARM)=412.091 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=6.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9620.539 E(kin)=6872.886 temperature=393.469 | | Etotal =-16493.425 grad(E)=31.233 E(BOND)=2673.656 E(ANGL)=1881.834 | | E(DIHE)=647.830 E(IMPR)=113.614 E(VDW )=1895.676 E(ELEC)=-25334.893 | | E(HARM)=1536.248 E(CDIH)=16.405 E(NCS )=0.000 E(NOE )=76.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9726.397 E(kin)=6959.841 temperature=398.447 | | Etotal =-16686.238 grad(E)=30.894 E(BOND)=2669.417 E(ANGL)=1814.933 | | E(DIHE)=647.365 E(IMPR)=109.924 E(VDW )=1887.806 E(ELEC)=-25414.411 | | E(HARM)=1508.568 E(CDIH)=11.933 E(NCS )=0.000 E(NOE )=78.228 | | 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)=62.146 E(kin)=101.396 temperature=5.805 | | Etotal =124.274 grad(E)=0.651 E(BOND)=101.466 E(ANGL)=64.143 | | E(DIHE)=2.213 E(IMPR)=3.317 E(VDW )=23.087 E(ELEC)=65.109 | | E(HARM)=31.908 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=3.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10055.195 E(kin)=6801.044 temperature=389.356 | | Etotal =-16856.239 grad(E)=30.544 E(BOND)=2626.541 E(ANGL)=1774.296 | | E(DIHE)=643.921 E(IMPR)=114.904 E(VDW )=1836.819 E(ELEC)=-25408.470 | | E(HARM)=1463.999 E(CDIH)=11.043 E(NCS )=0.000 E(NOE )=80.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=985.808 E(kin)=359.197 temperature=20.564 | | Etotal =771.262 grad(E)=1.379 E(BOND)=174.019 E(ANGL)=122.408 | | E(DIHE)=5.808 E(IMPR)=6.841 E(VDW )=73.581 E(ELEC)=291.973 | | E(HARM)=338.445 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=5.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9763.788 E(kin)=7256.830 temperature=415.450 | | Etotal =-17020.618 grad(E)=29.680 E(BOND)=2483.623 E(ANGL)=1685.710 | | E(DIHE)=642.629 E(IMPR)=109.985 E(VDW )=1858.117 E(ELEC)=-25346.185 | | E(HARM)=1440.902 E(CDIH)=9.500 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9673.592 E(kin)=7019.076 temperature=401.838 | | Etotal =-16692.667 grad(E)=30.931 E(BOND)=2670.360 E(ANGL)=1809.981 | | E(DIHE)=642.083 E(IMPR)=115.208 E(VDW )=1854.731 E(ELEC)=-25400.433 | | E(HARM)=1518.205 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=85.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.043 E(kin)=85.272 temperature=4.882 | | Etotal =103.310 grad(E)=0.552 E(BOND)=110.117 E(ANGL)=47.446 | | E(DIHE)=2.480 E(IMPR)=6.768 E(VDW )=16.270 E(ELEC)=79.718 | | E(HARM)=30.911 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=7.083 | | 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)=-9959.794 E(kin)=6855.552 temperature=392.477 | | Etotal =-16815.346 grad(E)=30.641 E(BOND)=2637.496 E(ANGL)=1783.217 | | E(DIHE)=643.461 E(IMPR)=114.980 E(VDW )=1841.297 E(ELEC)=-25406.461 | | E(HARM)=1477.550 E(CDIH)=11.262 E(NCS )=0.000 E(NOE )=81.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=869.953 E(kin)=327.869 temperature=18.770 | | Etotal =673.661 grad(E)=1.237 E(BOND)=161.565 E(ANGL)=109.724 | | E(DIHE)=5.241 E(IMPR)=6.824 E(VDW )=64.707 E(ELEC)=256.002 | | E(HARM)=294.446 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=6.488 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17044 1.87576 36.48353 velocity [A/ps] : -0.01323 0.01762 0.02737 ang. mom. [amu A/ps] : 156568.84968-180434.10462-167502.87583 kin. ener. [Kcal/mol] : 0.43234 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17044 1.87576 36.48353 velocity [A/ps] : 0.01157 -0.00773 0.02122 ang. mom. [amu A/ps] : -58485.62552-103288.34009-129164.02265 kin. ener. [Kcal/mol] : 0.22548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17044 1.87576 36.48353 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9669.226 E(kin)=8792.294 temperature=503.354 | | Etotal =-18461.520 grad(E)=29.119 E(BOND)=2483.623 E(ANGL)=1685.710 | | E(DIHE)=642.629 E(IMPR)=109.985 E(VDW )=1858.117 E(ELEC)=-25346.185 | | E(HARM)=0.000 E(CDIH)=9.500 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 | ------------------------------------------------------------------------------- NBONDS: found 805508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5497.961 E(kin)=8374.355 temperature=479.427 | | Etotal =-13872.316 grad(E)=36.316 E(BOND)=3439.342 E(ANGL)=2336.063 | | E(DIHE)=656.212 E(IMPR)=147.628 E(VDW )=1694.456 E(ELEC)=-24376.092 | | E(HARM)=2120.837 E(CDIH)=17.213 E(NCS )=0.000 E(NOE )=92.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7355.243 E(kin)=8041.064 temperature=460.347 | | Etotal =-15396.307 grad(E)=33.660 E(BOND)=3034.753 E(ANGL)=2102.636 | | E(DIHE)=643.105 E(IMPR)=124.801 E(VDW )=1836.223 E(ELEC)=-24869.157 | | E(HARM)=1625.959 E(CDIH)=14.686 E(NCS )=0.000 E(NOE )=90.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1398.829 E(kin)=307.887 temperature=17.626 | | Etotal =1278.725 grad(E)=1.598 E(BOND)=206.464 E(ANGL)=175.748 | | E(DIHE)=5.099 E(IMPR)=10.919 E(VDW )=109.202 E(ELEC)=362.116 | | E(HARM)=700.856 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=6.509 | | 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 805108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5867.200 E(kin)=8733.283 temperature=499.976 | | Etotal =-14600.484 grad(E)=36.052 E(BOND)=3326.699 E(ANGL)=2283.437 | | E(DIHE)=658.412 E(IMPR)=130.600 E(VDW )=1803.213 E(ELEC)=-24706.827 | | E(HARM)=1790.753 E(CDIH)=20.581 E(NCS )=0.000 E(NOE )=92.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5580.557 E(kin)=8804.956 temperature=504.079 | | Etotal =-14385.512 grad(E)=35.505 E(BOND)=3301.757 E(ANGL)=2262.907 | | E(DIHE)=655.750 E(IMPR)=130.590 E(VDW )=1714.843 E(ELEC)=-24442.754 | | E(HARM)=1888.192 E(CDIH)=14.353 E(NCS )=0.000 E(NOE )=88.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.992 E(kin)=124.228 temperature=7.112 | | Etotal =229.230 grad(E)=0.731 E(BOND)=111.274 E(ANGL)=82.514 | | E(DIHE)=2.894 E(IMPR)=5.560 E(VDW )=39.738 E(ELEC)=126.145 | | E(HARM)=98.013 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=4.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6467.900 E(kin)=8423.010 temperature=482.213 | | Etotal =-14890.910 grad(E)=34.583 E(BOND)=3168.255 E(ANGL)=2182.771 | | E(DIHE)=649.427 E(IMPR)=127.695 E(VDW )=1775.533 E(ELEC)=-24655.955 | | E(HARM)=1757.076 E(CDIH)=14.519 E(NCS )=0.000 E(NOE )=89.769 | | 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 100 steps ----------------------- | E(kin)+E(total)=1334.173 E(kin)=448.326 temperature=25.666 | | Etotal =1048.460 grad(E)=1.548 E(BOND)=212.903 E(ANGL)=158.964 | | E(DIHE)=7.560 E(IMPR)=9.135 E(VDW )=102.153 E(ELEC)=344.928 | | E(HARM)=517.295 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=5.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5849.382 E(kin)=8655.007 temperature=495.495 | | Etotal =-14504.389 grad(E)=35.488 E(BOND)=3305.329 E(ANGL)=2229.837 | | E(DIHE)=662.000 E(IMPR)=138.906 E(VDW )=1845.867 E(ELEC)=-24665.425 | | E(HARM)=1868.047 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=90.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5891.553 E(kin)=8727.337 temperature=499.635 | | Etotal =-14618.890 grad(E)=35.231 E(BOND)=3257.938 E(ANGL)=2227.647 | | E(DIHE)=660.775 E(IMPR)=132.216 E(VDW )=1801.789 E(ELEC)=-24642.192 | | E(HARM)=1835.073 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=91.596 | | 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)=22.344 E(kin)=106.926 temperature=6.121 | | Etotal =108.762 grad(E)=0.693 E(BOND)=113.721 E(ANGL)=65.690 | | E(DIHE)=4.184 E(IMPR)=4.313 E(VDW )=39.949 E(ELEC)=98.085 | | E(HARM)=32.938 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=10.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6275.784 E(kin)=8524.452 temperature=488.020 | | Etotal =-14800.236 grad(E)=34.799 E(BOND)=3198.149 E(ANGL)=2197.730 | | E(DIHE)=653.210 E(IMPR)=129.202 E(VDW )=1784.285 E(ELEC)=-24651.368 | | E(HARM)=1783.075 E(CDIH)=15.102 E(NCS )=0.000 E(NOE )=90.378 | | 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 150 steps ----------------------- | E(kin)+E(total)=1122.792 E(kin)=397.982 temperature=22.784 | | Etotal =867.889 grad(E)=1.360 E(BOND)=190.569 E(ANGL)=136.866 | | E(DIHE)=8.518 E(IMPR)=8.147 E(VDW )=87.419 E(ELEC)=287.343 | | E(HARM)=424.393 E(CDIH)=4.419 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 804280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5954.056 E(kin)=9006.245 temperature=515.603 | | Etotal =-14960.301 grad(E)=34.304 E(BOND)=3037.065 E(ANGL)=2190.719 | | E(DIHE)=656.429 E(IMPR)=134.497 E(VDW )=1858.466 E(ELEC)=-24649.811 | | E(HARM)=1712.020 E(CDIH)=14.234 E(NCS )=0.000 E(NOE )=86.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5877.549 E(kin)=8759.244 temperature=501.462 | | Etotal =-14636.793 grad(E)=35.233 E(BOND)=3232.622 E(ANGL)=2252.238 | | E(DIHE)=657.441 E(IMPR)=135.129 E(VDW )=1853.793 E(ELEC)=-24709.097 | | E(HARM)=1837.544 E(CDIH)=14.511 E(NCS )=0.000 E(NOE )=89.026 | | 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)=25.860 E(kin)=88.488 temperature=5.066 | | Etotal =95.862 grad(E)=0.457 E(BOND)=114.608 E(ANGL)=58.091 | | E(DIHE)=1.684 E(IMPR)=2.609 E(VDW )=18.597 E(ELEC)=82.574 | | E(HARM)=46.303 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=5.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6176.225 E(kin)=8583.150 temperature=491.381 | | Etotal =-14759.376 grad(E)=34.907 E(BOND)=3206.767 E(ANGL)=2211.357 | | E(DIHE)=654.268 E(IMPR)=130.684 E(VDW )=1801.662 E(ELEC)=-24665.800 | | E(HARM)=1796.692 E(CDIH)=14.954 E(NCS )=0.000 E(NOE )=90.040 | | 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 200 steps ----------------------- | E(kin)+E(total)=987.623 E(kin)=362.058 temperature=20.728 | | Etotal =756.459 grad(E)=1.215 E(BOND)=175.339 E(ANGL)=124.298 | | E(DIHE)=7.647 E(IMPR)=7.620 E(VDW )=81.999 E(ELEC)=253.483 | | E(HARM)=369.018 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=7.397 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.01023 -0.05766 0.01064 ang. mom. [amu A/ps] : 288777.33578 -78904.40467 3123.34787 kin. ener. [Kcal/mol] : 1.24057 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.06160 0.04685 0.05774 ang. mom. [amu A/ps] : 21857.97034 214356.36233 246583.74033 kin. ener. [Kcal/mol] : 3.26446 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 805237 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)=-6617.882 E(kin)=8741.582 temperature=500.451 | | Etotal =-15359.464 grad(E)=33.827 E(BOND)=3037.065 E(ANGL)=2190.719 | | E(DIHE)=1969.286 E(IMPR)=134.497 E(VDW )=1858.466 E(ELEC)=-24649.811 | | E(HARM)=0.000 E(CDIH)=14.234 E(NCS )=0.000 E(NOE )=86.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5413.957 E(kin)=8567.374 temperature=490.478 | | Etotal =-13981.331 grad(E)=35.023 E(BOND)=3109.154 E(ANGL)=2515.164 | | E(DIHE)=1778.412 E(IMPR)=149.977 E(VDW )=1336.792 E(ELEC)=-23006.414 | | E(HARM)=0.000 E(CDIH)=9.383 E(NCS )=0.000 E(NOE )=126.201 | | 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)=-6040.266 E(kin)=8580.401 temperature=491.223 | | Etotal =-14620.667 grad(E)=34.320 E(BOND)=3127.780 E(ANGL)=2329.974 | | E(DIHE)=1844.073 E(IMPR)=147.050 E(VDW )=1820.154 E(ELEC)=-24007.975 | | E(HARM)=0.000 E(CDIH)=16.766 E(NCS )=0.000 E(NOE )=101.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=408.248 E(kin)=105.346 temperature=6.031 | | Etotal =426.496 grad(E)=0.499 E(BOND)=97.634 E(ANGL)=110.701 | | E(DIHE)=54.489 E(IMPR)=8.276 E(VDW )=240.786 E(ELEC)=537.481 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=13.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4559.177 E(kin)=8622.822 temperature=493.652 | | Etotal =-13181.999 grad(E)=36.099 E(BOND)=3207.249 E(ANGL)=2673.504 | | E(DIHE)=1857.140 E(IMPR)=178.518 E(VDW )=670.749 E(ELEC)=-21885.047 | | E(HARM)=0.000 E(CDIH)=22.850 E(NCS )=0.000 E(NOE )=93.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4989.208 E(kin)=8633.351 temperature=494.255 | | Etotal =-13622.559 grad(E)=35.269 E(BOND)=3215.992 E(ANGL)=2494.847 | | E(DIHE)=1812.435 E(IMPR)=164.008 E(VDW )=968.397 E(ELEC)=-22391.708 | | E(HARM)=0.000 E(CDIH)=17.097 E(NCS )=0.000 E(NOE )=96.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=259.415 E(kin)=66.360 temperature=3.799 | | Etotal =274.221 grad(E)=0.479 E(BOND)=86.083 E(ANGL)=68.783 | | E(DIHE)=27.439 E(IMPR)=8.560 E(VDW )=179.633 E(ELEC)=357.151 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=7.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5514.737 E(kin)=8606.876 temperature=492.739 | | Etotal =-14121.613 grad(E)=34.795 E(BOND)=3171.886 E(ANGL)=2412.410 | | E(DIHE)=1828.254 E(IMPR)=155.529 E(VDW )=1394.275 E(ELEC)=-23199.841 | | E(HARM)=0.000 E(CDIH)=16.931 E(NCS )=0.000 E(NOE )=98.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=627.026 E(kin)=91.933 temperature=5.263 | | Etotal =614.494 grad(E)=0.681 E(BOND)=102.062 E(ANGL)=123.647 | | E(DIHE)=45.948 E(IMPR)=11.948 E(VDW )=475.915 E(ELEC)=928.063 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=10.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4130.352 E(kin)=8803.244 temperature=503.981 | | Etotal =-12933.596 grad(E)=36.241 E(BOND)=3214.398 E(ANGL)=2704.688 | | E(DIHE)=1860.183 E(IMPR)=168.146 E(VDW )=551.790 E(ELEC)=-21530.790 | | E(HARM)=0.000 E(CDIH)=21.327 E(NCS )=0.000 E(NOE )=76.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4304.783 E(kin)=8686.391 temperature=497.291 | | Etotal =-12991.174 grad(E)=35.832 E(BOND)=3270.550 E(ANGL)=2589.404 | | E(DIHE)=1858.150 E(IMPR)=176.585 E(VDW )=597.414 E(ELEC)=-21595.951 | | E(HARM)=0.000 E(CDIH)=19.957 E(NCS )=0.000 E(NOE )=92.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.545 E(kin)=83.521 temperature=4.782 | | Etotal =155.956 grad(E)=0.442 E(BOND)=68.014 E(ANGL)=61.153 | | E(DIHE)=6.943 E(IMPR)=7.579 E(VDW )=28.378 E(ELEC)=129.342 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=9.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5111.419 E(kin)=8633.381 temperature=494.257 | | Etotal =-13744.800 grad(E)=35.140 E(BOND)=3204.774 E(ANGL)=2471.408 | | E(DIHE)=1838.219 E(IMPR)=162.548 E(VDW )=1128.655 E(ELEC)=-22665.211 | | E(HARM)=0.000 E(CDIH)=17.940 E(NCS )=0.000 E(NOE )=96.868 | | 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 150 steps ----------------------- | E(kin)+E(total)=771.423 E(kin)=96.771 temperature=5.540 | | Etotal =737.441 grad(E)=0.783 E(BOND)=103.197 E(ANGL)=135.648 | | E(DIHE)=40.276 E(IMPR)=14.589 E(VDW )=540.716 E(ELEC)=1073.050 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=11.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4086.837 E(kin)=8682.011 temperature=497.041 | | Etotal =-12768.848 grad(E)=36.126 E(BOND)=3258.611 E(ANGL)=2679.908 | | E(DIHE)=1879.255 E(IMPR)=184.947 E(VDW )=541.349 E(ELEC)=-21408.625 | | E(HARM)=0.000 E(CDIH)=18.581 E(NCS )=0.000 E(NOE )=77.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4149.858 E(kin)=8726.741 temperature=499.601 | | Etotal =-12876.599 grad(E)=35.936 E(BOND)=3281.688 E(ANGL)=2620.970 | | E(DIHE)=1857.898 E(IMPR)=176.980 E(VDW )=538.106 E(ELEC)=-21468.521 | | E(HARM)=0.000 E(CDIH)=20.937 E(NCS )=0.000 E(NOE )=95.342 | | 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)=31.230 E(kin)=83.667 temperature=4.790 | | Etotal =94.386 grad(E)=0.612 E(BOND)=68.270 E(ANGL)=59.743 | | E(DIHE)=15.878 E(IMPR)=9.071 E(VDW )=30.469 E(ELEC)=59.686 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=11.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4871.029 E(kin)=8656.721 temperature=495.593 | | Etotal =-13527.750 grad(E)=35.339 E(BOND)=3224.002 E(ANGL)=2508.799 | | E(DIHE)=1843.139 E(IMPR)=166.156 E(VDW )=981.018 E(ELEC)=-22366.039 | | E(HARM)=0.000 E(CDIH)=18.689 E(NCS )=0.000 E(NOE )=96.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=787.354 E(kin)=102.019 temperature=5.841 | | Etotal =742.579 grad(E)=0.820 E(BOND)=101.300 E(ANGL)=137.429 | | E(DIHE)=36.773 E(IMPR)=14.808 E(VDW )=533.763 E(ELEC)=1064.415 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=11.188 | | 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 768105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3934.877 E(kin)=8777.264 temperature=502.494 | | Etotal =-12712.142 grad(E)=35.565 E(BOND)=3300.147 E(ANGL)=2582.611 | | E(DIHE)=1835.306 E(IMPR)=184.596 E(VDW )=511.828 E(ELEC)=-21229.904 | | E(HARM)=0.000 E(CDIH)=15.761 E(NCS )=0.000 E(NOE )=87.513 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3987.854 E(kin)=8714.746 temperature=498.915 | | Etotal =-12702.600 grad(E)=36.086 E(BOND)=3303.853 E(ANGL)=2648.800 | | E(DIHE)=1859.180 E(IMPR)=182.222 E(VDW )=523.361 E(ELEC)=-21332.566 | | E(HARM)=0.000 E(CDIH)=20.641 E(NCS )=0.000 E(NOE )=91.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.738 E(kin)=75.727 temperature=4.335 | | Etotal =80.160 grad(E)=0.562 E(BOND)=55.210 E(ANGL)=68.371 | | E(DIHE)=7.122 E(IMPR)=2.522 E(VDW )=42.027 E(ELEC)=86.669 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=6.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4694.394 E(kin)=8668.326 temperature=496.257 | | Etotal =-13362.720 grad(E)=35.489 E(BOND)=3239.973 E(ANGL)=2536.799 | | E(DIHE)=1846.347 E(IMPR)=169.369 E(VDW )=889.486 E(ELEC)=-22159.344 | | E(HARM)=0.000 E(CDIH)=19.080 E(NCS )=0.000 E(NOE )=95.571 | | 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 250 steps ----------------------- | E(kin)+E(total)=788.034 E(kin)=100.060 temperature=5.728 | | Etotal =742.539 grad(E)=0.831 E(BOND)=99.192 E(ANGL)=138.493 | | E(DIHE)=33.662 E(IMPR)=14.764 E(VDW )=511.651 E(ELEC)=1038.642 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=10.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3845.761 E(kin)=8784.761 temperature=502.923 | | Etotal =-12630.521 grad(E)=35.179 E(BOND)=3306.353 E(ANGL)=2586.318 | | E(DIHE)=1858.105 E(IMPR)=180.684 E(VDW )=556.837 E(ELEC)=-21239.329 | | E(HARM)=0.000 E(CDIH)=19.042 E(NCS )=0.000 E(NOE )=101.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3870.663 E(kin)=8721.238 temperature=499.286 | | Etotal =-12591.901 grad(E)=36.212 E(BOND)=3324.947 E(ANGL)=2662.468 | | E(DIHE)=1835.217 E(IMPR)=176.829 E(VDW )=557.146 E(ELEC)=-21270.175 | | E(HARM)=0.000 E(CDIH)=20.088 E(NCS )=0.000 E(NOE )=101.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.511 E(kin)=86.803 temperature=4.969 | | Etotal =93.828 grad(E)=0.666 E(BOND)=72.380 E(ANGL)=70.642 | | E(DIHE)=9.878 E(IMPR)=6.167 E(VDW )=25.581 E(ELEC)=40.517 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=11.906 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4557.105 E(kin)=8677.145 temperature=496.762 | | Etotal =-13234.250 grad(E)=35.609 E(BOND)=3254.135 E(ANGL)=2557.744 | | E(DIHE)=1844.492 E(IMPR)=170.612 E(VDW )=834.096 E(ELEC)=-22011.149 | | E(HARM)=0.000 E(CDIH)=19.248 E(NCS )=0.000 E(NOE )=96.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=782.217 E(kin)=99.939 temperature=5.721 | | Etotal =737.197 grad(E)=0.850 E(BOND)=100.376 E(ANGL)=137.873 | | E(DIHE)=31.269 E(IMPR)=13.990 E(VDW )=483.327 E(ELEC)=1004.521 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=11.040 | | 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 752190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3644.492 E(kin)=8718.963 temperature=499.156 | | Etotal =-12363.455 grad(E)=36.478 E(BOND)=3407.043 E(ANGL)=2686.858 | | E(DIHE)=1833.559 E(IMPR)=191.324 E(VDW )=458.901 E(ELEC)=-21054.873 | | E(HARM)=0.000 E(CDIH)=14.379 E(NCS )=0.000 E(NOE )=99.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3730.684 E(kin)=8711.662 temperature=498.738 | | Etotal =-12442.345 grad(E)=36.278 E(BOND)=3337.881 E(ANGL)=2678.644 | | E(DIHE)=1855.837 E(IMPR)=175.171 E(VDW )=495.143 E(ELEC)=-21105.272 | | E(HARM)=0.000 E(CDIH)=17.852 E(NCS )=0.000 E(NOE )=102.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.489 E(kin)=63.401 temperature=3.630 | | Etotal =88.073 grad(E)=0.504 E(BOND)=70.089 E(ANGL)=60.555 | | E(DIHE)=13.019 E(IMPR)=10.165 E(VDW )=55.373 E(ELEC)=105.639 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=11.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4439.045 E(kin)=8682.076 temperature=497.044 | | Etotal =-13121.121 grad(E)=35.705 E(BOND)=3266.099 E(ANGL)=2575.015 | | E(DIHE)=1846.113 E(IMPR)=171.264 E(VDW )=785.674 E(ELEC)=-21881.738 | | E(HARM)=0.000 E(CDIH)=19.048 E(NCS )=0.000 E(NOE )=97.404 | | 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 350 steps ----------------------- | E(kin)+E(total)=780.100 E(kin)=96.339 temperature=5.515 | | Etotal =737.374 grad(E)=0.843 E(BOND)=100.978 E(ANGL)=136.407 | | E(DIHE)=29.632 E(IMPR)=13.604 E(VDW )=463.400 E(ELEC)=983.356 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=11.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3634.456 E(kin)=8693.713 temperature=497.710 | | Etotal =-12328.169 grad(E)=36.618 E(BOND)=3323.665 E(ANGL)=2778.712 | | E(DIHE)=1834.131 E(IMPR)=174.561 E(VDW )=511.980 E(ELEC)=-21062.369 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=95.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3650.402 E(kin)=8733.075 temperature=499.964 | | Etotal =-12383.476 grad(E)=36.398 E(BOND)=3340.474 E(ANGL)=2677.712 | | E(DIHE)=1836.611 E(IMPR)=177.899 E(VDW )=532.155 E(ELEC)=-21073.105 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=105.684 | | 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)=20.635 E(kin)=60.822 temperature=3.482 | | Etotal =62.357 grad(E)=0.323 E(BOND)=59.312 E(ANGL)=53.773 | | E(DIHE)=7.933 E(IMPR)=6.684 E(VDW )=31.273 E(ELEC)=38.505 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=9.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4340.465 E(kin)=8688.451 temperature=497.409 | | Etotal =-13028.915 grad(E)=35.791 E(BOND)=3275.396 E(ANGL)=2587.852 | | E(DIHE)=1844.925 E(IMPR)=172.093 E(VDW )=753.984 E(ELEC)=-21780.659 | | E(HARM)=0.000 E(CDIH)=19.054 E(NCS )=0.000 E(NOE )=98.439 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=774.962 E(kin)=94.170 temperature=5.391 | | Etotal =731.952 grad(E)=0.829 E(BOND)=99.834 E(ANGL)=133.402 | | E(DIHE)=28.036 E(IMPR)=13.127 E(VDW )=441.643 E(ELEC)=958.029 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=11.479 | | 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 742650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3638.333 E(kin)=8632.753 temperature=494.221 | | Etotal =-12271.086 grad(E)=36.626 E(BOND)=3504.872 E(ANGL)=2616.336 | | E(DIHE)=1833.581 E(IMPR)=188.067 E(VDW )=528.499 E(ELEC)=-21048.968 | | E(HARM)=0.000 E(CDIH)=21.029 E(NCS )=0.000 E(NOE )=85.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3658.036 E(kin)=8732.523 temperature=499.932 | | Etotal =-12390.559 grad(E)=36.379 E(BOND)=3332.295 E(ANGL)=2658.445 | | E(DIHE)=1844.852 E(IMPR)=186.800 E(VDW )=478.658 E(ELEC)=-21008.735 | | E(HARM)=0.000 E(CDIH)=20.059 E(NCS )=0.000 E(NOE )=97.068 | | 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)=19.854 E(kin)=63.026 temperature=3.608 | | Etotal =62.564 grad(E)=0.257 E(BOND)=76.009 E(ANGL)=36.716 | | E(DIHE)=7.828 E(IMPR)=5.737 E(VDW )=29.861 E(ELEC)=43.376 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=10.978 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4264.639 E(kin)=8693.347 temperature=497.690 | | Etotal =-12957.987 grad(E)=35.857 E(BOND)=3281.718 E(ANGL)=2595.696 | | E(DIHE)=1844.917 E(IMPR)=173.727 E(VDW )=723.392 E(ELEC)=-21694.890 | | E(HARM)=0.000 E(CDIH)=19.166 E(NCS )=0.000 E(NOE )=98.287 | | 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 450 steps ----------------------- | E(kin)+E(total)=761.496 E(kin)=92.281 temperature=5.283 | | Etotal =718.963 grad(E)=0.808 E(BOND)=99.101 E(ANGL)=128.299 | | E(DIHE)=26.561 E(IMPR)=13.349 E(VDW )=425.397 E(ELEC)=935.361 | | E(HARM)=0.000 E(CDIH)=5.331 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 740188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3703.636 E(kin)=8834.245 temperature=505.756 | | Etotal =-12537.881 grad(E)=35.678 E(BOND)=3307.208 E(ANGL)=2600.942 | | E(DIHE)=1837.726 E(IMPR)=190.563 E(VDW )=688.576 E(ELEC)=-21290.271 | | E(HARM)=0.000 E(CDIH)=26.708 E(NCS )=0.000 E(NOE )=100.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3607.930 E(kin)=8745.398 temperature=500.669 | | Etotal =-12353.328 grad(E)=36.343 E(BOND)=3326.360 E(ANGL)=2663.431 | | E(DIHE)=1831.937 E(IMPR)=187.110 E(VDW )=622.224 E(ELEC)=-21103.493 | | E(HARM)=0.000 E(CDIH)=22.635 E(NCS )=0.000 E(NOE )=96.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.370 E(kin)=59.142 temperature=3.386 | | Etotal =79.065 grad(E)=0.279 E(BOND)=59.711 E(ANGL)=48.579 | | E(DIHE)=5.393 E(IMPR)=6.370 E(VDW )=58.593 E(ELEC)=105.647 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=7.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4198.968 E(kin)=8698.552 temperature=497.988 | | Etotal =-12897.521 grad(E)=35.905 E(BOND)=3286.182 E(ANGL)=2602.469 | | E(DIHE)=1843.619 E(IMPR)=175.065 E(VDW )=713.276 E(ELEC)=-21635.750 | | E(HARM)=0.000 E(CDIH)=19.513 E(NCS )=0.000 E(NOE )=98.105 | | 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 500 steps ----------------------- | E(kin)+E(total)=748.927 E(kin)=90.873 temperature=5.202 | | Etotal =706.220 grad(E)=0.785 E(BOND)=96.824 E(ANGL)=124.352 | | E(DIHE)=25.554 E(IMPR)=13.437 E(VDW )=405.131 E(ELEC)=905.540 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=11.111 | | 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 739035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3759.543 E(kin)=8704.754 temperature=498.343 | | Etotal =-12464.297 grad(E)=36.156 E(BOND)=3396.798 E(ANGL)=2564.103 | | E(DIHE)=1850.525 E(IMPR)=175.191 E(VDW )=653.660 E(ELEC)=-21218.686 | | E(HARM)=0.000 E(CDIH)=20.639 E(NCS )=0.000 E(NOE )=93.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3710.466 E(kin)=8738.116 temperature=500.253 | | Etotal =-12448.582 grad(E)=36.276 E(BOND)=3321.558 E(ANGL)=2653.702 | | E(DIHE)=1837.600 E(IMPR)=185.743 E(VDW )=669.520 E(ELEC)=-21234.668 | | E(HARM)=0.000 E(CDIH)=20.212 E(NCS )=0.000 E(NOE )=97.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.354 E(kin)=58.510 temperature=3.350 | | Etotal =69.524 grad(E)=0.380 E(BOND)=51.735 E(ANGL)=47.718 | | E(DIHE)=15.551 E(IMPR)=7.029 E(VDW )=41.014 E(ELEC)=46.958 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=11.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4154.559 E(kin)=8702.149 temperature=498.193 | | Etotal =-12856.708 grad(E)=35.939 E(BOND)=3289.398 E(ANGL)=2607.127 | | E(DIHE)=1843.072 E(IMPR)=176.036 E(VDW )=709.298 E(ELEC)=-21599.288 | | E(HARM)=0.000 E(CDIH)=19.576 E(NCS )=0.000 E(NOE )=98.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=727.826 E(kin)=89.150 temperature=5.104 | | Etotal =685.932 grad(E)=0.764 E(BOND)=94.177 E(ANGL)=120.340 | | E(DIHE)=24.872 E(IMPR)=13.344 E(VDW )=386.680 E(ELEC)=871.179 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=11.122 | | 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 738043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3658.195 E(kin)=8743.648 temperature=500.569 | | Etotal =-12401.842 grad(E)=35.984 E(BOND)=3302.540 E(ANGL)=2607.905 | | E(DIHE)=1813.210 E(IMPR)=191.725 E(VDW )=574.827 E(ELEC)=-21025.596 | | E(HARM)=0.000 E(CDIH)=24.107 E(NCS )=0.000 E(NOE )=109.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3722.656 E(kin)=8722.761 temperature=499.374 | | Etotal =-12445.417 grad(E)=36.212 E(BOND)=3313.799 E(ANGL)=2640.663 | | E(DIHE)=1828.684 E(IMPR)=184.729 E(VDW )=592.576 E(ELEC)=-21129.417 | | E(HARM)=0.000 E(CDIH)=20.493 E(NCS )=0.000 E(NOE )=103.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.474 E(kin)=47.017 temperature=2.692 | | Etotal =61.930 grad(E)=0.251 E(BOND)=51.476 E(ANGL)=38.361 | | E(DIHE)=6.712 E(IMPR)=5.459 E(VDW )=24.452 E(ELEC)=66.060 | | E(HARM)=0.000 E(CDIH)=6.586 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4118.567 E(kin)=8703.867 temperature=498.292 | | Etotal =-12822.434 grad(E)=35.962 E(BOND)=3291.431 E(ANGL)=2609.922 | | E(DIHE)=1841.873 E(IMPR)=176.760 E(VDW )=699.571 E(ELEC)=-21560.132 | | E(HARM)=0.000 E(CDIH)=19.653 E(NCS )=0.000 E(NOE )=98.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=707.073 E(kin)=86.614 temperature=4.959 | | Etotal =666.735 grad(E)=0.739 E(BOND)=91.632 E(ANGL)=116.118 | | E(DIHE)=24.221 E(IMPR)=13.095 E(VDW )=371.687 E(ELEC)=844.355 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=10.925 | | 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 737962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3495.274 E(kin)=8730.596 temperature=499.822 | | Etotal =-12225.870 grad(E)=36.306 E(BOND)=3362.506 E(ANGL)=2583.007 | | E(DIHE)=1839.781 E(IMPR)=183.857 E(VDW )=628.866 E(ELEC)=-20931.168 | | E(HARM)=0.000 E(CDIH)=17.836 E(NCS )=0.000 E(NOE )=89.446 | | 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)=-3531.817 E(kin)=8713.115 temperature=498.821 | | Etotal =-12244.931 grad(E)=36.424 E(BOND)=3339.728 E(ANGL)=2667.195 | | E(DIHE)=1824.303 E(IMPR)=185.166 E(VDW )=591.496 E(ELEC)=-20970.226 | | E(HARM)=0.000 E(CDIH)=17.396 E(NCS )=0.000 E(NOE )=100.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.252 E(kin)=48.125 temperature=2.755 | | Etotal =57.193 grad(E)=0.292 E(BOND)=50.358 E(ANGL)=40.043 | | E(DIHE)=10.684 E(IMPR)=5.129 E(VDW )=24.283 E(ELEC)=46.570 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=15.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4073.433 E(kin)=8704.578 temperature=498.333 | | Etotal =-12778.011 grad(E)=35.997 E(BOND)=3295.146 E(ANGL)=2614.327 | | E(DIHE)=1840.521 E(IMPR)=177.407 E(VDW )=691.258 E(ELEC)=-21514.755 | | E(HARM)=0.000 E(CDIH)=19.479 E(NCS )=0.000 E(NOE )=98.605 | | 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 650 steps ----------------------- | E(kin)+E(total)=697.251 E(kin)=84.316 temperature=4.827 | | Etotal =658.994 grad(E)=0.726 E(BOND)=90.063 E(ANGL)=113.148 | | E(DIHE)=23.921 E(IMPR)=12.858 E(VDW )=358.328 E(ELEC)=826.420 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=11.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3651.672 E(kin)=8624.894 temperature=493.771 | | Etotal =-12276.566 grad(E)=36.598 E(BOND)=3336.436 E(ANGL)=2632.312 | | E(DIHE)=1836.057 E(IMPR)=183.386 E(VDW )=613.448 E(ELEC)=-21018.723 | | E(HARM)=0.000 E(CDIH)=24.856 E(NCS )=0.000 E(NOE )=115.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3577.982 E(kin)=8751.178 temperature=501.000 | | Etotal =-12329.160 grad(E)=36.389 E(BOND)=3331.389 E(ANGL)=2637.669 | | E(DIHE)=1831.232 E(IMPR)=187.447 E(VDW )=581.521 E(ELEC)=-21016.130 | | E(HARM)=0.000 E(CDIH)=18.816 E(NCS )=0.000 E(NOE )=98.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.184 E(kin)=64.724 temperature=3.705 | | Etotal =92.511 grad(E)=0.392 E(BOND)=43.819 E(ANGL)=45.738 | | E(DIHE)=4.104 E(IMPR)=7.857 E(VDW )=31.790 E(ELEC)=46.464 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=9.290 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4038.043 E(kin)=8707.907 temperature=498.523 | | Etotal =-12745.950 grad(E)=36.025 E(BOND)=3297.735 E(ANGL)=2615.995 | | E(DIHE)=1839.858 E(IMPR)=178.124 E(VDW )=683.419 E(ELEC)=-21479.139 | | E(HARM)=0.000 E(CDIH)=19.432 E(NCS )=0.000 E(NOE )=98.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=684.176 E(kin)=83.933 temperature=4.805 | | Etotal =645.932 grad(E)=0.714 E(BOND)=88.069 E(ANGL)=109.880 | | E(DIHE)=23.201 E(IMPR)=12.830 E(VDW )=346.553 E(ELEC)=806.741 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=11.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3557.936 E(kin)=8749.846 temperature=500.924 | | Etotal =-12307.782 grad(E)=36.409 E(BOND)=3253.431 E(ANGL)=2667.088 | | E(DIHE)=1823.569 E(IMPR)=178.720 E(VDW )=567.608 E(ELEC)=-20930.336 | | E(HARM)=0.000 E(CDIH)=23.030 E(NCS )=0.000 E(NOE )=109.109 | | 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)=-3557.968 E(kin)=8725.659 temperature=499.539 | | Etotal =-12283.628 grad(E)=36.398 E(BOND)=3313.922 E(ANGL)=2644.252 | | E(DIHE)=1827.149 E(IMPR)=189.785 E(VDW )=608.342 E(ELEC)=-20989.661 | | E(HARM)=0.000 E(CDIH)=23.684 E(NCS )=0.000 E(NOE )=98.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.067 E(kin)=58.022 temperature=3.322 | | Etotal =65.201 grad(E)=0.334 E(BOND)=49.070 E(ANGL)=44.226 | | E(DIHE)=7.158 E(IMPR)=6.911 E(VDW )=29.499 E(ELEC)=37.394 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=7.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4006.038 E(kin)=8709.090 temperature=498.591 | | Etotal =-12715.129 grad(E)=36.050 E(BOND)=3298.814 E(ANGL)=2617.878 | | E(DIHE)=1839.011 E(IMPR)=178.902 E(VDW )=678.414 E(ELEC)=-21446.507 | | E(HARM)=0.000 E(CDIH)=19.715 E(NCS )=0.000 E(NOE )=98.644 | | 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 750 steps ----------------------- | E(kin)+E(total)=671.825 E(kin)=82.578 temperature=4.728 | | Etotal =634.819 grad(E)=0.701 E(BOND)=86.116 E(ANGL)=106.999 | | E(DIHE)=22.712 E(IMPR)=12.856 E(VDW )=335.412 E(ELEC)=788.951 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=11.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3678.331 E(kin)=8749.819 temperature=500.923 | | Etotal =-12428.149 grad(E)=36.459 E(BOND)=3338.178 E(ANGL)=2611.242 | | E(DIHE)=1821.113 E(IMPR)=189.176 E(VDW )=597.732 E(ELEC)=-21088.215 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=89.681 | | 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)=-3635.427 E(kin)=8749.334 temperature=500.895 | | Etotal =-12384.760 grad(E)=36.287 E(BOND)=3310.464 E(ANGL)=2615.774 | | E(DIHE)=1817.391 E(IMPR)=181.138 E(VDW )=579.976 E(ELEC)=-21003.902 | | E(HARM)=0.000 E(CDIH)=20.137 E(NCS )=0.000 E(NOE )=94.263 | | 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)=31.091 E(kin)=43.515 temperature=2.491 | | Etotal =48.335 grad(E)=0.231 E(BOND)=55.347 E(ANGL)=42.363 | | E(DIHE)=8.145 E(IMPR)=3.611 E(VDW )=49.970 E(ELEC)=64.997 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=12.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3982.875 E(kin)=8711.605 temperature=498.735 | | Etotal =-12694.481 grad(E)=36.065 E(BOND)=3299.542 E(ANGL)=2617.747 | | E(DIHE)=1837.659 E(IMPR)=179.041 E(VDW )=672.262 E(ELEC)=-21418.844 | | E(HARM)=0.000 E(CDIH)=19.742 E(NCS )=0.000 E(NOE )=98.370 | | 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 800 steps ----------------------- | E(kin)+E(total)=656.695 E(kin)=81.278 temperature=4.653 | | Etotal =619.959 grad(E)=0.684 E(BOND)=84.569 E(ANGL)=104.142 | | E(DIHE)=22.697 E(IMPR)=12.492 E(VDW )=325.873 E(ELEC)=771.546 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=11.134 | | 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 743156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3579.088 E(kin)=8668.875 temperature=496.289 | | Etotal =-12247.962 grad(E)=36.669 E(BOND)=3315.102 E(ANGL)=2651.931 | | E(DIHE)=1835.390 E(IMPR)=193.513 E(VDW )=621.560 E(ELEC)=-20963.058 | | E(HARM)=0.000 E(CDIH)=13.270 E(NCS )=0.000 E(NOE )=84.330 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3589.705 E(kin)=8719.725 temperature=499.200 | | Etotal =-12309.430 grad(E)=36.371 E(BOND)=3329.510 E(ANGL)=2618.794 | | E(DIHE)=1830.971 E(IMPR)=182.643 E(VDW )=658.456 E(ELEC)=-21037.318 | | E(HARM)=0.000 E(CDIH)=17.837 E(NCS )=0.000 E(NOE )=89.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.376 E(kin)=51.638 temperature=2.956 | | Etotal =66.426 grad(E)=0.182 E(BOND)=56.001 E(ANGL)=46.574 | | E(DIHE)=7.594 E(IMPR)=6.837 E(VDW )=42.185 E(ELEC)=69.629 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=7.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3959.747 E(kin)=8712.083 temperature=498.762 | | Etotal =-12671.830 grad(E)=36.083 E(BOND)=3301.305 E(ANGL)=2617.808 | | E(DIHE)=1837.266 E(IMPR)=179.253 E(VDW )=671.450 E(ELEC)=-21396.401 | | E(HARM)=0.000 E(CDIH)=19.630 E(NCS )=0.000 E(NOE )=97.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=643.930 E(kin)=79.863 temperature=4.572 | | Etotal =608.448 grad(E)=0.669 E(BOND)=83.459 E(ANGL)=101.663 | | E(DIHE)=22.152 E(IMPR)=12.262 E(VDW )=316.326 E(ELEC)=754.063 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=11.149 | | 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 745109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3527.565 E(kin)=8638.360 temperature=494.542 | | Etotal =-12165.925 grad(E)=36.743 E(BOND)=3322.030 E(ANGL)=2680.466 | | E(DIHE)=1815.566 E(IMPR)=179.913 E(VDW )=574.710 E(ELEC)=-20846.713 | | E(HARM)=0.000 E(CDIH)=26.835 E(NCS )=0.000 E(NOE )=81.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3518.386 E(kin)=8726.815 temperature=499.606 | | Etotal =-12245.201 grad(E)=36.441 E(BOND)=3322.818 E(ANGL)=2644.057 | | E(DIHE)=1828.691 E(IMPR)=187.438 E(VDW )=566.602 E(ELEC)=-20908.286 | | E(HARM)=0.000 E(CDIH)=20.546 E(NCS )=0.000 E(NOE )=92.933 | | 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)=28.789 E(kin)=66.365 temperature=3.799 | | Etotal =63.754 grad(E)=0.241 E(BOND)=45.315 E(ANGL)=47.688 | | E(DIHE)=6.249 E(IMPR)=5.401 E(VDW )=34.725 E(ELEC)=62.727 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=10.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3935.227 E(kin)=8712.902 temperature=498.809 | | Etotal =-12648.129 grad(E)=36.103 E(BOND)=3302.500 E(ANGL)=2619.267 | | E(DIHE)=1836.790 E(IMPR)=179.708 E(VDW )=665.625 E(ELEC)=-21369.284 | | E(HARM)=0.000 E(CDIH)=19.680 E(NCS )=0.000 E(NOE )=97.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=633.938 E(kin)=79.245 temperature=4.537 | | Etotal =599.514 grad(E)=0.658 E(BOND)=81.956 E(ANGL)=99.617 | | E(DIHE)=21.667 E(IMPR)=12.130 E(VDW )=308.459 E(ELEC)=741.445 | | E(HARM)=0.000 E(CDIH)=5.518 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 | ------------------------------------------------------------------------------- NBONDS: found 746547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3517.965 E(kin)=8778.777 temperature=502.580 | | Etotal =-12296.742 grad(E)=36.434 E(BOND)=3250.531 E(ANGL)=2654.860 | | E(DIHE)=1840.822 E(IMPR)=192.307 E(VDW )=520.474 E(ELEC)=-20856.164 | | E(HARM)=0.000 E(CDIH)=15.370 E(NCS )=0.000 E(NOE )=85.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3517.694 E(kin)=8736.071 temperature=500.135 | | Etotal =-12253.765 grad(E)=36.467 E(BOND)=3332.855 E(ANGL)=2615.774 | | E(DIHE)=1827.398 E(IMPR)=180.158 E(VDW )=565.605 E(ELEC)=-20887.987 | | E(HARM)=0.000 E(CDIH)=19.123 E(NCS )=0.000 E(NOE )=93.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.051 E(kin)=60.537 temperature=3.466 | | Etotal =62.263 grad(E)=0.242 E(BOND)=51.945 E(ANGL)=41.048 | | E(DIHE)=12.280 E(IMPR)=5.250 E(VDW )=21.860 E(ELEC)=28.338 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=5.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3913.252 E(kin)=8714.121 temperature=498.879 | | Etotal =-12627.373 grad(E)=36.122 E(BOND)=3304.098 E(ANGL)=2619.083 | | E(DIHE)=1836.295 E(IMPR)=179.732 E(VDW )=660.361 E(ELEC)=-21343.952 | | E(HARM)=0.000 E(CDIH)=19.651 E(NCS )=0.000 E(NOE )=97.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=624.065 E(kin)=78.542 temperature=4.497 | | Etotal =590.304 grad(E)=0.648 E(BOND)=80.939 E(ANGL)=97.420 | | E(DIHE)=21.380 E(IMPR)=11.868 E(VDW )=301.103 E(ELEC)=729.657 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=10.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3493.730 E(kin)=8801.285 temperature=503.869 | | Etotal =-12295.015 grad(E)=36.205 E(BOND)=3289.619 E(ANGL)=2639.939 | | E(DIHE)=1827.329 E(IMPR)=193.743 E(VDW )=678.926 E(ELEC)=-21048.912 | | E(HARM)=0.000 E(CDIH)=29.657 E(NCS )=0.000 E(NOE )=94.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3556.059 E(kin)=8729.966 temperature=499.786 | | Etotal =-12286.025 grad(E)=36.361 E(BOND)=3305.861 E(ANGL)=2629.033 | | E(DIHE)=1827.819 E(IMPR)=186.488 E(VDW )=618.222 E(ELEC)=-20972.481 | | E(HARM)=0.000 E(CDIH)=19.951 E(NCS )=0.000 E(NOE )=99.081 | | 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)=47.560 E(kin)=60.498 temperature=3.463 | | Etotal =73.355 grad(E)=0.194 E(BOND)=35.925 E(ANGL)=44.964 | | E(DIHE)=11.012 E(IMPR)=7.426 E(VDW )=67.626 E(ELEC)=45.420 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=11.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3895.392 E(kin)=8714.913 temperature=498.924 | | Etotal =-12610.305 grad(E)=36.134 E(BOND)=3304.186 E(ANGL)=2619.580 | | E(DIHE)=1835.871 E(IMPR)=180.069 E(VDW )=658.254 E(ELEC)=-21325.379 | | E(HARM)=0.000 E(CDIH)=19.666 E(NCS )=0.000 E(NOE )=97.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=613.317 E(kin)=77.816 temperature=4.455 | | Etotal =580.379 grad(E)=0.635 E(BOND)=79.299 E(ANGL)=95.508 | | E(DIHE)=21.065 E(IMPR)=11.778 E(VDW )=294.012 E(ELEC)=715.847 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=11.018 | | 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 748438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3660.626 E(kin)=8796.777 temperature=503.611 | | Etotal =-12457.403 grad(E)=35.710 E(BOND)=3224.195 E(ANGL)=2606.324 | | E(DIHE)=1806.067 E(IMPR)=183.072 E(VDW )=571.704 E(ELEC)=-20976.613 | | E(HARM)=0.000 E(CDIH)=25.408 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3635.604 E(kin)=8753.537 temperature=501.135 | | Etotal =-12389.141 grad(E)=36.175 E(BOND)=3278.084 E(ANGL)=2624.523 | | E(DIHE)=1807.236 E(IMPR)=192.249 E(VDW )=621.491 E(ELEC)=-21030.646 | | E(HARM)=0.000 E(CDIH)=22.564 E(NCS )=0.000 E(NOE )=95.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.435 E(kin)=55.504 temperature=3.178 | | Etotal =50.094 grad(E)=0.224 E(BOND)=41.026 E(ANGL)=48.192 | | E(DIHE)=8.412 E(IMPR)=4.856 E(VDW )=39.669 E(ELEC)=48.194 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=7.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3883.021 E(kin)=8716.752 temperature=499.030 | | Etotal =-12599.774 grad(E)=36.136 E(BOND)=3302.943 E(ANGL)=2619.816 | | E(DIHE)=1834.508 E(IMPR)=180.649 E(VDW )=656.503 E(ELEC)=-21311.344 | | E(HARM)=0.000 E(CDIH)=19.804 E(NCS )=0.000 E(NOE )=97.347 | | 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 1050 steps ----------------------- | E(kin)+E(total)=601.176 E(kin)=77.339 temperature=4.428 | | Etotal =568.452 grad(E)=0.622 E(BOND)=78.102 E(ANGL)=93.804 | | E(DIHE)=21.521 E(IMPR)=11.831 E(VDW )=287.163 E(ELEC)=701.488 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=10.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3768.756 E(kin)=8649.750 temperature=495.194 | | Etotal =-12418.506 grad(E)=35.962 E(BOND)=3245.079 E(ANGL)=2661.410 | | E(DIHE)=1805.872 E(IMPR)=186.675 E(VDW )=564.515 E(ELEC)=-21033.729 | | E(HARM)=0.000 E(CDIH)=25.283 E(NCS )=0.000 E(NOE )=126.388 | | 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)=-3694.152 E(kin)=8743.954 temperature=500.587 | | Etotal =-12438.105 grad(E)=36.056 E(BOND)=3271.560 E(ANGL)=2623.458 | | E(DIHE)=1810.976 E(IMPR)=192.816 E(VDW )=591.412 E(ELEC)=-21051.644 | | E(HARM)=0.000 E(CDIH)=19.881 E(NCS )=0.000 E(NOE )=103.436 | | 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)=57.196 E(kin)=65.724 temperature=3.763 | | Etotal =84.711 grad(E)=0.312 E(BOND)=45.676 E(ANGL)=36.873 | | E(DIHE)=7.353 E(IMPR)=8.657 E(VDW )=27.620 E(ELEC)=62.128 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=9.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3874.436 E(kin)=8717.989 temperature=499.100 | | Etotal =-12592.425 grad(E)=36.132 E(BOND)=3301.517 E(ANGL)=2619.981 | | E(DIHE)=1833.438 E(IMPR)=181.202 E(VDW )=653.544 E(ELEC)=-21299.539 | | E(HARM)=0.000 E(CDIH)=19.808 E(NCS )=0.000 E(NOE )=97.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=588.797 E(kin)=77.058 temperature=4.412 | | Etotal =556.695 grad(E)=0.611 E(BOND)=77.202 E(ANGL)=91.987 | | E(DIHE)=21.647 E(IMPR)=11.977 E(VDW )=280.950 E(ELEC)=687.619 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=10.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3659.830 E(kin)=8680.055 temperature=496.929 | | Etotal =-12339.885 grad(E)=36.264 E(BOND)=3346.352 E(ANGL)=2614.713 | | E(DIHE)=1821.785 E(IMPR)=195.599 E(VDW )=571.927 E(ELEC)=-21006.553 | | E(HARM)=0.000 E(CDIH)=21.937 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3680.147 E(kin)=8722.343 temperature=499.350 | | Etotal =-12402.490 grad(E)=36.129 E(BOND)=3269.603 E(ANGL)=2625.843 | | E(DIHE)=1826.105 E(IMPR)=188.229 E(VDW )=582.091 E(ELEC)=-21014.747 | | E(HARM)=0.000 E(CDIH)=21.253 E(NCS )=0.000 E(NOE )=99.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.117 E(kin)=68.522 temperature=3.923 | | Etotal =73.169 grad(E)=0.227 E(BOND)=57.367 E(ANGL)=41.815 | | E(DIHE)=11.099 E(IMPR)=7.975 E(VDW )=31.277 E(ELEC)=61.602 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=10.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3865.989 E(kin)=8718.178 temperature=499.111 | | Etotal =-12584.167 grad(E)=36.132 E(BOND)=3300.129 E(ANGL)=2620.236 | | E(DIHE)=1833.119 E(IMPR)=181.508 E(VDW )=650.438 E(ELEC)=-21287.157 | | E(HARM)=0.000 E(CDIH)=19.870 E(NCS )=0.000 E(NOE )=97.689 | | 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 1150 steps ----------------------- | E(kin)+E(total)=577.293 E(kin)=76.712 temperature=4.392 | | Etotal =546.048 grad(E)=0.600 E(BOND)=76.724 E(ANGL)=90.395 | | E(DIHE)=21.350 E(IMPR)=11.917 E(VDW )=275.238 E(ELEC)=675.130 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=10.876 | | 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 751682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3540.024 E(kin)=8712.618 temperature=498.793 | | Etotal =-12252.642 grad(E)=36.272 E(BOND)=3334.074 E(ANGL)=2633.108 | | E(DIHE)=1846.204 E(IMPR)=182.010 E(VDW )=580.638 E(ELEC)=-20944.643 | | E(HARM)=0.000 E(CDIH)=32.592 E(NCS )=0.000 E(NOE )=83.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3604.415 E(kin)=8720.292 temperature=499.232 | | Etotal =-12324.707 grad(E)=36.167 E(BOND)=3283.533 E(ANGL)=2634.925 | | E(DIHE)=1832.293 E(IMPR)=184.824 E(VDW )=651.802 E(ELEC)=-21032.566 | | E(HARM)=0.000 E(CDIH)=19.778 E(NCS )=0.000 E(NOE )=100.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.192 E(kin)=42.651 temperature=2.442 | | Etotal =56.212 grad(E)=0.131 E(BOND)=60.777 E(ANGL)=41.810 | | E(DIHE)=6.425 E(IMPR)=5.573 E(VDW )=32.662 E(ELEC)=47.657 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=11.065 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3855.090 E(kin)=8718.266 temperature=499.116 | | Etotal =-12573.356 grad(E)=36.134 E(BOND)=3299.438 E(ANGL)=2620.848 | | E(DIHE)=1833.085 E(IMPR)=181.646 E(VDW )=650.494 E(ELEC)=-21276.549 | | E(HARM)=0.000 E(CDIH)=19.867 E(NCS )=0.000 E(NOE )=97.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=567.603 E(kin)=75.601 temperature=4.328 | | Etotal =537.182 grad(E)=0.588 E(BOND)=76.198 E(ANGL)=88.950 | | E(DIHE)=20.942 E(IMPR)=11.740 E(VDW )=269.526 E(ELEC)=662.942 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=10.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3585.124 E(kin)=8756.261 temperature=501.291 | | Etotal =-12341.385 grad(E)=36.109 E(BOND)=3317.984 E(ANGL)=2588.402 | | E(DIHE)=1821.843 E(IMPR)=173.847 E(VDW )=533.092 E(ELEC)=-20885.811 | | E(HARM)=0.000 E(CDIH)=16.650 E(NCS )=0.000 E(NOE )=92.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3530.581 E(kin)=8739.973 temperature=500.359 | | Etotal =-12270.554 grad(E)=36.142 E(BOND)=3285.345 E(ANGL)=2635.301 | | E(DIHE)=1826.173 E(IMPR)=181.590 E(VDW )=553.150 E(ELEC)=-20868.181 | | E(HARM)=0.000 E(CDIH)=18.566 E(NCS )=0.000 E(NOE )=97.501 | | 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)=29.076 E(kin)=44.516 temperature=2.548 | | Etotal =53.133 grad(E)=0.124 E(BOND)=47.231 E(ANGL)=29.888 | | E(DIHE)=12.796 E(IMPR)=5.565 E(VDW )=26.571 E(ELEC)=56.507 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=10.083 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3842.110 E(kin)=8719.135 temperature=499.166 | | Etotal =-12561.244 grad(E)=36.134 E(BOND)=3298.874 E(ANGL)=2621.426 | | E(DIHE)=1832.808 E(IMPR)=181.644 E(VDW )=646.601 E(ELEC)=-21260.214 | | E(HARM)=0.000 E(CDIH)=19.815 E(NCS )=0.000 E(NOE )=97.802 | | 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 1250 steps ----------------------- | E(kin)+E(total)=559.790 E(kin)=74.728 temperature=4.278 | | Etotal =529.770 grad(E)=0.576 E(BOND)=75.304 E(ANGL)=87.404 | | E(DIHE)=20.722 E(IMPR)=11.557 E(VDW )=264.821 E(ELEC)=654.556 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=10.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3569.997 E(kin)=8825.378 temperature=505.248 | | Etotal =-12395.375 grad(E)=35.881 E(BOND)=3199.618 E(ANGL)=2605.466 | | E(DIHE)=1817.720 E(IMPR)=184.831 E(VDW )=616.540 E(ELEC)=-20931.744 | | E(HARM)=0.000 E(CDIH)=24.544 E(NCS )=0.000 E(NOE )=87.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3602.067 E(kin)=8733.308 temperature=499.977 | | Etotal =-12335.375 grad(E)=36.010 E(BOND)=3261.187 E(ANGL)=2626.042 | | E(DIHE)=1828.797 E(IMPR)=174.198 E(VDW )=604.078 E(ELEC)=-20941.218 | | E(HARM)=0.000 E(CDIH)=19.175 E(NCS )=0.000 E(NOE )=92.367 | | 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)=39.813 E(kin)=52.337 temperature=2.996 | | Etotal =61.715 grad(E)=0.179 E(BOND)=44.004 E(ANGL)=36.921 | | E(DIHE)=10.291 E(IMPR)=6.483 E(VDW )=38.198 E(ELEC)=36.043 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=7.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3832.877 E(kin)=8719.680 temperature=499.197 | | Etotal =-12552.557 grad(E)=36.129 E(BOND)=3297.424 E(ANGL)=2621.604 | | E(DIHE)=1832.654 E(IMPR)=181.357 E(VDW )=644.965 E(ELEC)=-21247.945 | | E(HARM)=0.000 E(CDIH)=19.790 E(NCS )=0.000 E(NOE )=97.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=550.912 E(kin)=74.042 temperature=4.239 | | Etotal =521.435 grad(E)=0.567 E(BOND)=74.697 E(ANGL)=86.016 | | E(DIHE)=20.434 E(IMPR)=11.493 E(VDW )=259.915 E(ELEC)=644.809 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=10.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3530.141 E(kin)=8737.877 temperature=500.239 | | Etotal =-12268.018 grad(E)=36.097 E(BOND)=3357.379 E(ANGL)=2589.486 | | E(DIHE)=1808.292 E(IMPR)=181.191 E(VDW )=607.794 E(ELEC)=-20924.199 | | E(HARM)=0.000 E(CDIH)=17.732 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3540.451 E(kin)=8728.156 temperature=499.682 | | Etotal =-12268.608 grad(E)=36.137 E(BOND)=3263.267 E(ANGL)=2648.417 | | E(DIHE)=1814.899 E(IMPR)=172.063 E(VDW )=596.742 E(ELEC)=-20884.132 | | E(HARM)=0.000 E(CDIH)=17.208 E(NCS )=0.000 E(NOE )=102.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.870 E(kin)=44.810 temperature=2.565 | | Etotal =52.679 grad(E)=0.175 E(BOND)=54.851 E(ANGL)=37.486 | | E(DIHE)=7.194 E(IMPR)=7.404 E(VDW )=39.472 E(ELEC)=46.519 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=7.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3822.047 E(kin)=8719.994 temperature=499.215 | | Etotal =-12542.040 grad(E)=36.129 E(BOND)=3296.159 E(ANGL)=2622.597 | | E(DIHE)=1831.997 E(IMPR)=181.013 E(VDW )=643.179 E(ELEC)=-21234.471 | | E(HARM)=0.000 E(CDIH)=19.694 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 1350 steps ----------------------- | E(kin)+E(total)=543.473 E(kin)=73.185 temperature=4.190 | | Etotal =514.590 grad(E)=0.557 E(BOND)=74.337 E(ANGL)=84.867 | | E(DIHE)=20.378 E(IMPR)=11.503 E(VDW )=255.332 E(ELEC)=636.537 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=10.761 | | 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 752989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3573.383 E(kin)=8709.048 temperature=498.588 | | Etotal =-12282.432 grad(E)=36.038 E(BOND)=3352.581 E(ANGL)=2598.162 | | E(DIHE)=1814.280 E(IMPR)=182.232 E(VDW )=767.721 E(ELEC)=-21101.423 | | E(HARM)=0.000 E(CDIH)=18.933 E(NCS )=0.000 E(NOE )=85.083 | | 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)=-3539.688 E(kin)=8737.889 temperature=500.240 | | Etotal =-12277.577 grad(E)=36.038 E(BOND)=3278.224 E(ANGL)=2647.364 | | E(DIHE)=1800.949 E(IMPR)=187.450 E(VDW )=721.217 E(ELEC)=-21031.114 | | E(HARM)=0.000 E(CDIH)=16.628 E(NCS )=0.000 E(NOE )=101.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.120 E(kin)=62.296 temperature=3.566 | | Etotal =73.905 grad(E)=0.179 E(BOND)=55.928 E(ANGL)=37.927 | | E(DIHE)=6.879 E(IMPR)=5.655 E(VDW )=36.963 E(ELEC)=59.844 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=9.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3811.962 E(kin)=8720.633 temperature=499.252 | | Etotal =-12532.595 grad(E)=36.126 E(BOND)=3295.519 E(ANGL)=2623.481 | | E(DIHE)=1830.888 E(IMPR)=181.243 E(VDW )=645.966 E(ELEC)=-21227.208 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=97.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=536.323 E(kin)=72.900 temperature=4.174 | | Etotal =507.887 grad(E)=0.548 E(BOND)=73.834 E(ANGL)=83.772 | | E(DIHE)=20.864 E(IMPR)=11.409 E(VDW )=251.246 E(ELEC)=626.308 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=10.750 | | 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 752212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3591.946 E(kin)=8705.384 temperature=498.379 | | Etotal =-12297.331 grad(E)=35.756 E(BOND)=3335.377 E(ANGL)=2612.987 | | E(DIHE)=1837.809 E(IMPR)=189.589 E(VDW )=680.123 E(ELEC)=-21073.717 | | E(HARM)=0.000 E(CDIH)=21.768 E(NCS )=0.000 E(NOE )=98.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3594.991 E(kin)=8735.929 temperature=500.127 | | Etotal =-12330.920 grad(E)=35.934 E(BOND)=3236.680 E(ANGL)=2616.817 | | E(DIHE)=1829.116 E(IMPR)=185.997 E(VDW )=601.742 E(ELEC)=-20907.347 | | E(HARM)=0.000 E(CDIH)=17.277 E(NCS )=0.000 E(NOE )=88.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.685 E(kin)=49.379 temperature=2.827 | | Etotal =46.595 grad(E)=0.178 E(BOND)=67.782 E(ANGL)=30.625 | | E(DIHE)=8.279 E(IMPR)=7.297 E(VDW )=60.198 E(ELEC)=86.148 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=9.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3804.481 E(kin)=8721.160 temperature=499.282 | | Etotal =-12525.641 grad(E)=36.120 E(BOND)=3293.490 E(ANGL)=2623.252 | | E(DIHE)=1830.827 E(IMPR)=181.407 E(VDW )=644.441 E(ELEC)=-21216.178 | | E(HARM)=0.000 E(CDIH)=19.505 E(NCS )=0.000 E(NOE )=97.616 | | 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 1450 steps ----------------------- | E(kin)+E(total)=528.486 E(kin)=72.271 temperature=4.137 | | Etotal =500.483 grad(E)=0.541 E(BOND)=74.412 E(ANGL)=82.520 | | E(DIHE)=20.561 E(IMPR)=11.325 E(VDW )=247.261 E(ELEC)=618.383 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=10.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3589.480 E(kin)=8714.245 temperature=498.886 | | Etotal =-12303.725 grad(E)=35.984 E(BOND)=3357.581 E(ANGL)=2535.618 | | E(DIHE)=1822.182 E(IMPR)=191.473 E(VDW )=490.123 E(ELEC)=-20828.249 | | E(HARM)=0.000 E(CDIH)=19.652 E(NCS )=0.000 E(NOE )=107.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3588.025 E(kin)=8733.834 temperature=500.007 | | Etotal =-12321.859 grad(E)=35.969 E(BOND)=3243.384 E(ANGL)=2603.010 | | E(DIHE)=1818.672 E(IMPR)=184.308 E(VDW )=530.542 E(ELEC)=-20818.980 | | E(HARM)=0.000 E(CDIH)=19.250 E(NCS )=0.000 E(NOE )=97.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.942 E(kin)=62.081 temperature=3.554 | | Etotal =59.630 grad(E)=0.180 E(BOND)=67.434 E(ANGL)=25.967 | | E(DIHE)=11.649 E(IMPR)=4.988 E(VDW )=73.774 E(ELEC)=108.919 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=8.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3797.265 E(kin)=8721.583 temperature=499.306 | | Etotal =-12518.848 grad(E)=36.115 E(BOND)=3291.820 E(ANGL)=2622.577 | | E(DIHE)=1830.422 E(IMPR)=181.504 E(VDW )=640.645 E(ELEC)=-21202.938 | | E(HARM)=0.000 E(CDIH)=19.497 E(NCS )=0.000 E(NOE )=97.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=521.064 E(kin)=71.990 temperature=4.121 | | Etotal =493.549 grad(E)=0.534 E(BOND)=74.733 E(ANGL)=81.353 | | E(DIHE)=20.444 E(IMPR)=11.184 E(VDW )=244.335 E(ELEC)=612.478 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=10.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3604.488 E(kin)=8717.263 temperature=499.059 | | Etotal =-12321.751 grad(E)=35.845 E(BOND)=3337.354 E(ANGL)=2611.572 | | E(DIHE)=1816.648 E(IMPR)=186.173 E(VDW )=526.457 E(ELEC)=-20906.502 | | E(HARM)=0.000 E(CDIH)=14.165 E(NCS )=0.000 E(NOE )=92.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3610.177 E(kin)=8735.030 temperature=500.076 | | Etotal =-12345.208 grad(E)=36.011 E(BOND)=3240.911 E(ANGL)=2611.809 | | E(DIHE)=1811.422 E(IMPR)=185.989 E(VDW )=522.546 E(ELEC)=-20837.678 | | E(HARM)=0.000 E(CDIH)=19.175 E(NCS )=0.000 E(NOE )=100.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.716 E(kin)=38.550 temperature=2.207 | | Etotal =38.289 grad(E)=0.159 E(BOND)=55.135 E(ANGL)=23.551 | | E(DIHE)=10.559 E(IMPR)=4.340 E(VDW )=40.797 E(ELEC)=74.914 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=11.792 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3791.230 E(kin)=8722.016 temperature=499.331 | | Etotal =-12513.247 grad(E)=36.111 E(BOND)=3290.177 E(ANGL)=2622.230 | | E(DIHE)=1829.809 E(IMPR)=181.648 E(VDW )=636.835 E(ELEC)=-21191.156 | | E(HARM)=0.000 E(CDIH)=19.486 E(NCS )=0.000 E(NOE )=97.724 | | 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 1550 steps ----------------------- | E(kin)+E(total)=513.663 E(kin)=71.197 temperature=4.076 | | Etotal =486.540 grad(E)=0.526 E(BOND)=74.725 E(ANGL)=80.164 | | E(DIHE)=20.478 E(IMPR)=11.058 E(VDW )=241.377 E(ELEC)=606.114 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=10.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3560.434 E(kin)=8647.185 temperature=495.047 | | Etotal =-12207.620 grad(E)=36.212 E(BOND)=3321.511 E(ANGL)=2632.480 | | E(DIHE)=1783.485 E(IMPR)=186.623 E(VDW )=683.666 E(ELEC)=-20940.820 | | E(HARM)=0.000 E(CDIH)=20.925 E(NCS )=0.000 E(NOE )=104.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3589.231 E(kin)=8726.469 temperature=499.586 | | Etotal =-12315.700 grad(E)=36.063 E(BOND)=3260.877 E(ANGL)=2615.647 | | E(DIHE)=1797.556 E(IMPR)=190.489 E(VDW )=601.838 E(ELEC)=-20899.511 | | E(HARM)=0.000 E(CDIH)=18.872 E(NCS )=0.000 E(NOE )=98.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.220 E(kin)=63.145 temperature=3.615 | | Etotal =68.000 grad(E)=0.285 E(BOND)=60.630 E(ANGL)=40.638 | | E(DIHE)=12.711 E(IMPR)=6.785 E(VDW )=41.625 E(ELEC)=49.437 | | E(HARM)=0.000 E(CDIH)=4.675 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3784.918 E(kin)=8722.156 temperature=499.339 | | Etotal =-12507.074 grad(E)=36.110 E(BOND)=3289.262 E(ANGL)=2622.024 | | E(DIHE)=1828.801 E(IMPR)=181.925 E(VDW )=635.741 E(ELEC)=-21182.042 | | E(HARM)=0.000 E(CDIH)=19.467 E(NCS )=0.000 E(NOE )=97.749 | | 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 1600 steps ----------------------- | E(kin)+E(total)=506.820 E(kin)=70.963 temperature=4.063 | | Etotal =480.260 grad(E)=0.520 E(BOND)=74.500 E(ANGL)=79.236 | | E(DIHE)=21.042 E(IMPR)=11.057 E(VDW )=237.768 E(ELEC)=598.787 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=10.773 | | 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 747312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3502.633 E(kin)=8686.535 temperature=497.300 | | Etotal =-12189.168 grad(E)=36.399 E(BOND)=3229.388 E(ANGL)=2643.884 | | E(DIHE)=1808.158 E(IMPR)=199.295 E(VDW )=629.740 E(ELEC)=-20824.399 | | E(HARM)=0.000 E(CDIH)=17.862 E(NCS )=0.000 E(NOE )=106.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3535.428 E(kin)=8729.361 temperature=499.751 | | Etotal =-12264.789 grad(E)=36.096 E(BOND)=3256.331 E(ANGL)=2616.333 | | E(DIHE)=1802.593 E(IMPR)=196.497 E(VDW )=628.048 E(ELEC)=-20881.375 | | E(HARM)=0.000 E(CDIH)=18.624 E(NCS )=0.000 E(NOE )=98.162 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.542 E(kin)=61.914 temperature=3.545 | | Etotal =65.939 grad(E)=0.315 E(BOND)=57.922 E(ANGL)=55.788 | | E(DIHE)=8.502 E(IMPR)=2.809 E(VDW )=32.835 E(ELEC)=42.632 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=9.925 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3777.358 E(kin)=8722.374 temperature=499.351 | | Etotal =-12499.732 grad(E)=36.109 E(BOND)=3288.264 E(ANGL)=2621.851 | | E(DIHE)=1828.007 E(IMPR)=182.366 E(VDW )=635.508 E(ELEC)=-21172.931 | | E(HARM)=0.000 E(CDIH)=19.442 E(NCS )=0.000 E(NOE )=97.761 | | 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 1650 steps ----------------------- | E(kin)+E(total)=500.932 E(kin)=70.717 temperature=4.049 | | Etotal =474.886 grad(E)=0.515 E(BOND)=74.267 E(ANGL)=78.635 | | E(DIHE)=21.254 E(IMPR)=11.182 E(VDW )=234.211 E(ELEC)=591.939 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=10.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3517.793 E(kin)=8686.429 temperature=497.293 | | Etotal =-12204.222 grad(E)=36.395 E(BOND)=3257.180 E(ANGL)=2689.992 | | E(DIHE)=1804.025 E(IMPR)=200.815 E(VDW )=500.891 E(ELEC)=-20786.630 | | E(HARM)=0.000 E(CDIH)=18.671 E(NCS )=0.000 E(NOE )=110.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3509.400 E(kin)=8734.737 temperature=500.059 | | Etotal =-12244.137 grad(E)=36.174 E(BOND)=3273.875 E(ANGL)=2612.870 | | E(DIHE)=1801.259 E(IMPR)=195.247 E(VDW )=557.574 E(ELEC)=-20799.197 | | E(HARM)=0.000 E(CDIH)=15.258 E(NCS )=0.000 E(NOE )=98.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.371 E(kin)=64.666 temperature=3.702 | | Etotal =68.632 grad(E)=0.223 E(BOND)=72.950 E(ANGL)=46.182 | | E(DIHE)=4.456 E(IMPR)=7.510 E(VDW )=40.562 E(ELEC)=43.413 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=7.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3769.476 E(kin)=8722.738 temperature=499.372 | | Etotal =-12492.214 grad(E)=36.111 E(BOND)=3287.841 E(ANGL)=2621.587 | | E(DIHE)=1827.220 E(IMPR)=182.745 E(VDW )=633.216 E(ELEC)=-21161.939 | | E(HARM)=0.000 E(CDIH)=19.319 E(NCS )=0.000 E(NOE )=97.797 | | 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 1700 steps ----------------------- | E(kin)+E(total)=495.624 E(kin)=70.577 temperature=4.041 | | Etotal =469.987 grad(E)=0.509 E(BOND)=74.268 E(ANGL)=77.888 | | E(DIHE)=21.435 E(IMPR)=11.303 E(VDW )=231.221 E(ELEC)=586.625 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=10.676 | | 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 745031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3529.172 E(kin)=8751.960 temperature=501.045 | | Etotal =-12281.132 grad(E)=36.542 E(BOND)=3248.078 E(ANGL)=2687.903 | | E(DIHE)=1792.156 E(IMPR)=187.327 E(VDW )=549.099 E(ELEC)=-20853.822 | | E(HARM)=0.000 E(CDIH)=20.382 E(NCS )=0.000 E(NOE )=87.745 | | 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)=-3537.461 E(kin)=8738.846 temperature=500.294 | | Etotal =-12276.307 grad(E)=36.173 E(BOND)=3260.068 E(ANGL)=2638.480 | | E(DIHE)=1805.022 E(IMPR)=195.126 E(VDW )=539.851 E(ELEC)=-20832.704 | | E(HARM)=0.000 E(CDIH)=19.070 E(NCS )=0.000 E(NOE )=98.779 | | 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)=31.728 E(kin)=66.218 temperature=3.791 | | Etotal =70.226 grad(E)=0.365 E(BOND)=67.786 E(ANGL)=37.780 | | E(DIHE)=8.846 E(IMPR)=4.980 E(VDW )=32.707 E(ELEC)=55.773 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=7.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3762.847 E(kin)=8723.198 temperature=499.399 | | Etotal =-12486.045 grad(E)=36.113 E(BOND)=3287.047 E(ANGL)=2622.070 | | E(DIHE)=1826.586 E(IMPR)=183.099 E(VDW )=630.548 E(ELEC)=-21152.532 | | E(HARM)=0.000 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=97.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=490.049 E(kin)=70.508 temperature=4.037 | | Etotal =464.770 grad(E)=0.506 E(BOND)=74.235 E(ANGL)=77.084 | | E(DIHE)=21.500 E(IMPR)=11.361 E(VDW )=228.491 E(ELEC)=580.856 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=10.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3564.483 E(kin)=8725.422 temperature=499.526 | | Etotal =-12289.905 grad(E)=36.426 E(BOND)=3222.394 E(ANGL)=2621.755 | | E(DIHE)=1795.645 E(IMPR)=192.865 E(VDW )=577.399 E(ELEC)=-20858.601 | | E(HARM)=0.000 E(CDIH)=20.038 E(NCS )=0.000 E(NOE )=138.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3555.143 E(kin)=8738.405 temperature=500.269 | | Etotal =-12293.549 grad(E)=36.128 E(BOND)=3252.300 E(ANGL)=2597.294 | | E(DIHE)=1799.795 E(IMPR)=186.077 E(VDW )=601.833 E(ELEC)=-20851.543 | | E(HARM)=0.000 E(CDIH)=18.721 E(NCS )=0.000 E(NOE )=101.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.852 E(kin)=60.085 temperature=3.440 | | Etotal =64.509 grad(E)=0.438 E(BOND)=56.981 E(ANGL)=41.370 | | E(DIHE)=8.073 E(IMPR)=4.047 E(VDW )=46.975 E(ELEC)=57.650 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=12.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3757.078 E(kin)=8723.620 temperature=499.423 | | Etotal =-12480.698 grad(E)=36.113 E(BOND)=3286.082 E(ANGL)=2621.382 | | E(DIHE)=1825.841 E(IMPR)=183.182 E(VDW )=629.751 E(ELEC)=-21144.171 | | E(HARM)=0.000 E(CDIH)=19.295 E(NCS )=0.000 E(NOE )=97.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=484.406 E(kin)=70.283 temperature=4.024 | | Etotal =459.486 grad(E)=0.504 E(BOND)=74.031 E(ANGL)=76.426 | | E(DIHE)=21.693 E(IMPR)=11.233 E(VDW )=225.480 E(ELEC)=574.944 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=10.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3516.170 E(kin)=8645.599 temperature=494.956 | | Etotal =-12161.769 grad(E)=36.369 E(BOND)=3199.159 E(ANGL)=2623.646 | | E(DIHE)=1783.151 E(IMPR)=162.868 E(VDW )=589.219 E(ELEC)=-20663.070 | | E(HARM)=0.000 E(CDIH)=28.646 E(NCS )=0.000 E(NOE )=114.611 | | 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)=-3526.743 E(kin)=8724.933 temperature=499.498 | | Etotal =-12251.676 grad(E)=36.092 E(BOND)=3253.906 E(ANGL)=2584.619 | | E(DIHE)=1784.001 E(IMPR)=179.632 E(VDW )=605.769 E(ELEC)=-20777.408 | | E(HARM)=0.000 E(CDIH)=17.216 E(NCS )=0.000 E(NOE )=100.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.066 E(kin)=62.308 temperature=3.567 | | Etotal =75.149 grad(E)=0.441 E(BOND)=57.867 E(ANGL)=51.225 | | E(DIHE)=10.329 E(IMPR)=10.678 E(VDW )=23.060 E(ELEC)=54.481 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=13.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3750.853 E(kin)=8723.656 temperature=499.425 | | Etotal =-12474.508 grad(E)=36.113 E(BOND)=3285.212 E(ANGL)=2620.388 | | E(DIHE)=1824.711 E(IMPR)=183.086 E(VDW )=629.103 E(ELEC)=-21134.259 | | E(HARM)=0.000 E(CDIH)=19.239 E(NCS )=0.000 E(NOE )=98.012 | | 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 1850 steps ----------------------- | E(kin)+E(total)=479.328 E(kin)=70.080 temperature=4.012 | | Etotal =454.921 grad(E)=0.502 E(BOND)=73.826 E(ANGL)=76.089 | | E(DIHE)=22.512 E(IMPR)=11.233 E(VDW )=222.479 E(ELEC)=570.302 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=10.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3501.085 E(kin)=8830.251 temperature=505.527 | | Etotal =-12331.337 grad(E)=35.882 E(BOND)=3146.971 E(ANGL)=2594.004 | | E(DIHE)=1796.588 E(IMPR)=179.132 E(VDW )=507.836 E(ELEC)=-20672.422 | | E(HARM)=0.000 E(CDIH)=14.371 E(NCS )=0.000 E(NOE )=102.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3432.572 E(kin)=8735.972 temperature=500.130 | | Etotal =-12168.544 grad(E)=36.152 E(BOND)=3261.248 E(ANGL)=2605.624 | | E(DIHE)=1784.733 E(IMPR)=174.266 E(VDW )=598.603 E(ELEC)=-20710.091 | | E(HARM)=0.000 E(CDIH)=19.179 E(NCS )=0.000 E(NOE )=97.893 | | 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)=32.076 E(kin)=72.999 temperature=4.179 | | Etotal =78.344 grad(E)=0.378 E(BOND)=64.672 E(ANGL)=52.179 | | E(DIHE)=10.149 E(IMPR)=6.930 E(VDW )=46.490 E(ELEC)=55.668 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=5.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3742.477 E(kin)=8723.980 temperature=499.443 | | Etotal =-12466.457 grad(E)=36.114 E(BOND)=3284.582 E(ANGL)=2620.000 | | E(DIHE)=1823.659 E(IMPR)=182.854 E(VDW )=628.300 E(ELEC)=-21123.096 | | E(HARM)=0.000 E(CDIH)=19.237 E(NCS )=0.000 E(NOE )=98.009 | | 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 1900 steps ----------------------- | E(kin)+E(total)=475.743 E(kin)=70.186 temperature=4.018 | | Etotal =451.738 grad(E)=0.500 E(BOND)=73.699 E(ANGL)=75.594 | | E(DIHE)=23.176 E(IMPR)=11.230 E(VDW )=219.716 E(ELEC)=566.901 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=10.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3536.410 E(kin)=8642.107 temperature=494.756 | | Etotal =-12178.518 grad(E)=35.874 E(BOND)=3335.104 E(ANGL)=2479.149 | | E(DIHE)=1786.602 E(IMPR)=171.966 E(VDW )=607.895 E(ELEC)=-20685.006 | | E(HARM)=0.000 E(CDIH)=12.278 E(NCS )=0.000 E(NOE )=113.494 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3538.530 E(kin)=8732.148 temperature=499.911 | | Etotal =-12270.677 grad(E)=36.035 E(BOND)=3243.107 E(ANGL)=2585.719 | | E(DIHE)=1792.899 E(IMPR)=177.580 E(VDW )=567.574 E(ELEC)=-20751.141 | | E(HARM)=0.000 E(CDIH)=18.131 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 50 steps ----------------------- | E(kin)+E(total)=23.453 E(kin)=71.108 temperature=4.071 | | Etotal =74.706 grad(E)=0.439 E(BOND)=64.599 E(ANGL)=52.510 | | E(DIHE)=6.805 E(IMPR)=5.304 E(VDW )=35.993 E(ELEC)=42.470 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=8.826 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3737.247 E(kin)=8724.189 temperature=499.455 | | Etotal =-12461.437 grad(E)=36.112 E(BOND)=3283.518 E(ANGL)=2619.121 | | E(DIHE)=1822.870 E(IMPR)=182.718 E(VDW )=626.743 E(ELEC)=-21113.559 | | E(HARM)=0.000 E(CDIH)=19.209 E(NCS )=0.000 E(NOE )=97.943 | | 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 1950 steps ----------------------- | E(kin)+E(total)=470.724 E(kin)=70.222 temperature=4.020 | | Etotal =447.141 grad(E)=0.498 E(BOND)=73.772 E(ANGL)=75.286 | | E(DIHE)=23.413 E(IMPR)=11.149 E(VDW )=217.169 E(ELEC)=562.707 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=10.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3438.419 E(kin)=8877.076 temperature=508.208 | | Etotal =-12315.495 grad(E)=35.259 E(BOND)=3178.098 E(ANGL)=2502.378 | | E(DIHE)=1770.759 E(IMPR)=180.501 E(VDW )=559.351 E(ELEC)=-20625.187 | | E(HARM)=0.000 E(CDIH)=17.216 E(NCS )=0.000 E(NOE )=101.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3451.921 E(kin)=8726.976 temperature=499.615 | | Etotal =-12178.897 grad(E)=36.068 E(BOND)=3243.293 E(ANGL)=2620.657 | | E(DIHE)=1782.032 E(IMPR)=182.854 E(VDW )=559.503 E(ELEC)=-20688.755 | | E(HARM)=0.000 E(CDIH)=20.207 E(NCS )=0.000 E(NOE )=101.312 | | 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)=36.398 E(kin)=74.809 temperature=4.283 | | Etotal =76.496 grad(E)=0.331 E(BOND)=75.685 E(ANGL)=61.407 | | E(DIHE)=5.321 E(IMPR)=4.726 E(VDW )=47.685 E(ELEC)=61.851 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=10.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3730.114 E(kin)=8724.259 temperature=499.459 | | Etotal =-12454.373 grad(E)=36.111 E(BOND)=3282.513 E(ANGL)=2619.159 | | E(DIHE)=1821.849 E(IMPR)=182.722 E(VDW )=625.062 E(ELEC)=-21102.939 | | E(HARM)=0.000 E(CDIH)=19.234 E(NCS )=0.000 E(NOE )=98.028 | | 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 2000 steps ----------------------- | E(kin)+E(total)=466.968 E(kin)=70.342 temperature=4.027 | | Etotal =443.880 grad(E)=0.495 E(BOND)=74.087 E(ANGL)=74.971 | | E(DIHE)=23.996 E(IMPR)=11.034 E(VDW )=214.827 E(ELEC)=559.659 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=10.627 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.01173 -0.07873 0.00266 ang. mom. [amu A/ps] : -50680.85815 372826.43251 -73425.76823 kin. ener. [Kcal/mol] : 2.22123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 739331 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)=-599.478 E(kin)=8774.730 temperature=502.349 | | Etotal =-9374.208 grad(E)=46.292 E(BOND)=4803.731 E(ANGL)=2565.327 | | E(DIHE)=2951.265 E(IMPR)=252.701 E(VDW )=559.351 E(ELEC)=-20625.187 | | E(HARM)=0.000 E(CDIH)=17.216 E(NCS )=0.000 E(NOE )=101.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2183.737 E(kin)=8803.488 temperature=503.995 | | Etotal =-10987.225 grad(E)=40.214 E(BOND)=3429.047 E(ANGL)=2469.681 | | E(DIHE)=2850.164 E(IMPR)=208.291 E(VDW )=497.252 E(ELEC)=-20598.466 | | E(HARM)=0.000 E(CDIH)=31.086 E(NCS )=0.000 E(NOE )=125.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.799 E(kin)=8917.646 temperature=510.531 | | Etotal =-10753.446 grad(E)=40.340 E(BOND)=3516.365 E(ANGL)=2527.420 | | E(DIHE)=2885.202 E(IMPR)=224.780 E(VDW )=549.511 E(ELEC)=-20591.753 | | E(HARM)=0.000 E(CDIH)=25.241 E(NCS )=0.000 E(NOE )=109.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=363.811 E(kin)=291.516 temperature=16.689 | | Etotal =247.653 grad(E)=1.362 E(BOND)=180.102 E(ANGL)=82.100 | | E(DIHE)=28.181 E(IMPR)=13.515 E(VDW )=51.394 E(ELEC)=44.994 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=10.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2116.251 E(kin)=8827.606 temperature=505.376 | | Etotal =-10943.857 grad(E)=39.316 E(BOND)=3326.681 E(ANGL)=2445.351 | | E(DIHE)=2861.599 E(IMPR)=196.634 E(VDW )=618.207 E(ELEC)=-20539.044 | | E(HARM)=0.000 E(CDIH)=19.151 E(NCS )=0.000 E(NOE )=127.564 | | 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)=-2163.996 E(kin)=8724.113 temperature=499.451 | | Etotal =-10888.110 grad(E)=39.877 E(BOND)=3452.594 E(ANGL)=2489.063 | | E(DIHE)=2860.440 E(IMPR)=212.695 E(VDW )=596.491 E(ELEC)=-20629.252 | | E(HARM)=0.000 E(CDIH)=20.072 E(NCS )=0.000 E(NOE )=109.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.245 E(kin)=100.472 temperature=5.752 | | Etotal =108.651 grad(E)=0.372 E(BOND)=78.115 E(ANGL)=48.398 | | E(DIHE)=7.999 E(IMPR)=10.305 E(VDW )=37.691 E(ELEC)=52.859 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=15.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1999.898 E(kin)=8820.880 temperature=504.991 | | Etotal =-10820.778 grad(E)=40.109 E(BOND)=3484.479 E(ANGL)=2508.242 | | E(DIHE)=2872.821 E(IMPR)=218.738 E(VDW )=573.001 E(ELEC)=-20610.502 | | E(HARM)=0.000 E(CDIH)=22.657 E(NCS )=0.000 E(NOE )=109.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=307.716 E(kin)=238.541 temperature=13.656 | | Etotal =202.737 grad(E)=1.025 E(BOND)=142.429 E(ANGL)=70.066 | | E(DIHE)=24.132 E(IMPR)=13.451 E(VDW )=50.821 E(ELEC)=52.543 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=13.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2201.211 E(kin)=8936.831 temperature=511.629 | | Etotal =-11138.042 grad(E)=38.828 E(BOND)=3242.677 E(ANGL)=2412.037 | | E(DIHE)=2872.098 E(IMPR)=213.361 E(VDW )=473.630 E(ELEC)=-20504.575 | | E(HARM)=0.000 E(CDIH)=28.296 E(NCS )=0.000 E(NOE )=124.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.559 E(kin)=8747.429 temperature=500.786 | | Etotal =-10922.988 grad(E)=39.773 E(BOND)=3425.501 E(ANGL)=2474.512 | | E(DIHE)=2858.323 E(IMPR)=213.960 E(VDW )=560.560 E(ELEC)=-20594.762 | | E(HARM)=0.000 E(CDIH)=20.454 E(NCS )=0.000 E(NOE )=118.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.529 E(kin)=91.782 temperature=5.254 | | Etotal =104.831 grad(E)=0.505 E(BOND)=83.228 E(ANGL)=39.991 | | E(DIHE)=6.214 E(IMPR)=6.913 E(VDW )=66.635 E(ELEC)=53.795 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=10.739 | | 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)=-2058.452 E(kin)=8796.396 temperature=503.589 | | Etotal =-10854.848 grad(E)=39.997 E(BOND)=3464.820 E(ANGL)=2496.998 | | E(DIHE)=2867.988 E(IMPR)=217.145 E(VDW )=568.854 E(ELEC)=-20605.256 | | E(HARM)=0.000 E(CDIH)=21.922 E(NCS )=0.000 E(NOE )=112.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=266.479 E(kin)=204.796 temperature=11.724 | | Etotal =182.719 grad(E)=0.900 E(BOND)=128.864 E(ANGL)=63.708 | | E(DIHE)=21.162 E(IMPR)=11.901 E(VDW )=56.888 E(ELEC)=53.481 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=12.989 | | 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 738720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2279.084 E(kin)=8749.906 temperature=500.928 | | Etotal =-11028.990 grad(E)=38.979 E(BOND)=3361.445 E(ANGL)=2464.479 | | E(DIHE)=2845.050 E(IMPR)=230.255 E(VDW )=504.908 E(ELEC)=-20578.003 | | E(HARM)=0.000 E(CDIH)=18.275 E(NCS )=0.000 E(NOE )=124.600 | | 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)=-2244.768 E(kin)=8738.618 temperature=500.281 | | Etotal =-10983.386 grad(E)=39.555 E(BOND)=3392.905 E(ANGL)=2458.288 | | E(DIHE)=2870.258 E(IMPR)=230.248 E(VDW )=532.384 E(ELEC)=-20600.073 | | E(HARM)=0.000 E(CDIH)=22.480 E(NCS )=0.000 E(NOE )=110.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.009 E(kin)=75.100 temperature=4.299 | | Etotal =77.946 grad(E)=0.360 E(BOND)=68.534 E(ANGL)=50.666 | | E(DIHE)=9.881 E(IMPR)=7.009 E(VDW )=28.118 E(ELEC)=53.534 | | E(HARM)=0.000 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=7.653 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2105.031 E(kin)=8781.952 temperature=502.762 | | Etotal =-10886.983 grad(E)=39.886 E(BOND)=3446.841 E(ANGL)=2487.321 | | E(DIHE)=2868.556 E(IMPR)=220.421 E(VDW )=559.737 E(ELEC)=-20603.960 | | E(HARM)=0.000 E(CDIH)=22.062 E(NCS )=0.000 E(NOE )=112.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=244.933 E(kin)=183.008 temperature=10.477 | | Etotal =172.210 grad(E)=0.822 E(BOND)=120.824 E(ANGL)=62.982 | | E(DIHE)=19.006 E(IMPR)=12.276 E(VDW )=53.612 E(ELEC)=53.541 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=11.933 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.00106 0.01466 0.06175 ang. mom. [amu A/ps] : 51493.67432 156335.10364 -51681.55232 kin. ener. [Kcal/mol] : 1.41091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2722.440 E(kin)=8223.961 temperature=470.817 | | Etotal =-10946.401 grad(E)=38.276 E(BOND)=3288.392 E(ANGL)=2528.019 | | E(DIHE)=2845.050 E(IMPR)=322.357 E(VDW )=504.908 E(ELEC)=-20578.003 | | E(HARM)=0.000 E(CDIH)=18.275 E(NCS )=0.000 E(NOE )=124.600 | | 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 739590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3095.023 E(kin)=8381.207 temperature=479.820 | | Etotal =-11476.230 grad(E)=35.987 E(BOND)=2899.318 E(ANGL)=2296.136 | | E(DIHE)=2890.728 E(IMPR)=260.044 E(VDW )=530.747 E(ELEC)=-20494.416 | | E(HARM)=0.000 E(CDIH)=20.186 E(NCS )=0.000 E(NOE )=121.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3009.155 E(kin)=8340.876 temperature=477.511 | | Etotal =-11350.031 grad(E)=36.371 E(BOND)=2967.881 E(ANGL)=2351.925 | | E(DIHE)=2874.733 E(IMPR)=272.620 E(VDW )=598.585 E(ELEC)=-20542.986 | | E(HARM)=0.000 E(CDIH)=19.711 E(NCS )=0.000 E(NOE )=107.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.121 E(kin)=96.896 temperature=5.547 | | Etotal =76.586 grad(E)=0.394 E(BOND)=65.171 E(ANGL)=38.599 | | E(DIHE)=10.984 E(IMPR)=18.069 E(VDW )=63.550 E(ELEC)=42.327 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=13.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3083.002 E(kin)=8429.202 temperature=482.567 | | Etotal =-11512.204 grad(E)=35.760 E(BOND)=2891.749 E(ANGL)=2300.671 | | E(DIHE)=2873.917 E(IMPR)=261.957 E(VDW )=522.443 E(ELEC)=-20492.859 | | E(HARM)=0.000 E(CDIH)=22.317 E(NCS )=0.000 E(NOE )=107.602 | | 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)=-3106.972 E(kin)=8295.973 temperature=474.940 | | Etotal =-11402.945 grad(E)=36.266 E(BOND)=2949.823 E(ANGL)=2333.111 | | E(DIHE)=2875.205 E(IMPR)=263.613 E(VDW )=505.931 E(ELEC)=-20465.454 | | E(HARM)=0.000 E(CDIH)=18.274 E(NCS )=0.000 E(NOE )=116.553 | | 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)=20.486 E(kin)=58.119 temperature=3.327 | | Etotal =59.383 grad(E)=0.278 E(BOND)=60.214 E(ANGL)=35.815 | | E(DIHE)=8.488 E(IMPR)=12.467 E(VDW )=46.374 E(ELEC)=44.659 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=9.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3058.063 E(kin)=8318.425 temperature=476.225 | | Etotal =-11376.488 grad(E)=36.319 E(BOND)=2958.852 E(ANGL)=2342.518 | | E(DIHE)=2874.969 E(IMPR)=268.117 E(VDW )=552.258 E(ELEC)=-20504.220 | | E(HARM)=0.000 E(CDIH)=18.992 E(NCS )=0.000 E(NOE )=112.026 | | 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)=74.671 E(kin)=82.990 temperature=4.751 | | Etotal =73.457 grad(E)=0.345 E(BOND)=63.388 E(ANGL)=38.403 | | E(DIHE)=9.819 E(IMPR)=16.163 E(VDW )=72.393 E(ELEC)=58.273 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=12.730 | | 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 741847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3102.509 E(kin)=8412.874 temperature=481.633 | | Etotal =-11515.383 grad(E)=35.992 E(BOND)=2948.680 E(ANGL)=2205.888 | | E(DIHE)=2877.900 E(IMPR)=251.751 E(VDW )=562.199 E(ELEC)=-20470.836 | | E(HARM)=0.000 E(CDIH)=18.373 E(NCS )=0.000 E(NOE )=90.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3104.884 E(kin)=8301.489 temperature=475.256 | | Etotal =-11406.373 grad(E)=36.245 E(BOND)=2949.324 E(ANGL)=2344.548 | | E(DIHE)=2881.315 E(IMPR)=256.804 E(VDW )=511.881 E(ELEC)=-20471.911 | | E(HARM)=0.000 E(CDIH)=18.896 E(NCS )=0.000 E(NOE )=102.770 | | 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)=28.242 E(kin)=63.897 temperature=3.658 | | Etotal =65.108 grad(E)=0.285 E(BOND)=36.372 E(ANGL)=39.216 | | E(DIHE)=11.419 E(IMPR)=7.140 E(VDW )=28.753 E(ELEC)=29.132 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=10.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3073.670 E(kin)=8312.779 temperature=475.902 | | Etotal =-11386.449 grad(E)=36.294 E(BOND)=2955.676 E(ANGL)=2343.195 | | E(DIHE)=2877.085 E(IMPR)=264.346 E(VDW )=538.799 E(ELEC)=-20493.450 | | E(HARM)=0.000 E(CDIH)=18.960 E(NCS )=0.000 E(NOE )=108.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=66.859 E(kin)=77.564 temperature=4.441 | | Etotal =72.172 grad(E)=0.328 E(BOND)=56.034 E(ANGL)=38.688 | | E(DIHE)=10.802 E(IMPR)=14.819 E(VDW )=64.278 E(ELEC)=52.714 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=12.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3107.239 E(kin)=8328.671 temperature=476.812 | | Etotal =-11435.910 grad(E)=35.736 E(BOND)=2943.771 E(ANGL)=2351.000 | | E(DIHE)=2872.277 E(IMPR)=241.585 E(VDW )=676.977 E(ELEC)=-20621.770 | | E(HARM)=0.000 E(CDIH)=15.661 E(NCS )=0.000 E(NOE )=84.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3160.539 E(kin)=8294.374 temperature=474.849 | | Etotal =-11454.912 grad(E)=36.165 E(BOND)=2942.541 E(ANGL)=2337.533 | | E(DIHE)=2879.580 E(IMPR)=247.542 E(VDW )=599.883 E(ELEC)=-20577.900 | | E(HARM)=0.000 E(CDIH)=21.000 E(NCS )=0.000 E(NOE )=94.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.267 E(kin)=65.988 temperature=3.778 | | Etotal =81.301 grad(E)=0.379 E(BOND)=49.514 E(ANGL)=45.294 | | E(DIHE)=8.330 E(IMPR)=7.500 E(VDW )=64.878 E(ELEC)=43.690 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=9.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3095.387 E(kin)=8308.178 temperature=475.639 | | Etotal =-11403.565 grad(E)=36.262 E(BOND)=2952.392 E(ANGL)=2341.779 | | E(DIHE)=2877.709 E(IMPR)=260.145 E(VDW )=554.070 E(ELEC)=-20514.563 | | E(HARM)=0.000 E(CDIH)=19.470 E(NCS )=0.000 E(NOE )=105.433 | | 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 200 steps ----------------------- | E(kin)+E(total)=73.143 E(kin)=75.261 temperature=4.309 | | Etotal =80.236 grad(E)=0.346 E(BOND)=54.774 E(ANGL)=40.515 | | E(DIHE)=10.297 E(IMPR)=15.222 E(VDW )=69.647 E(ELEC)=62.438 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=13.561 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.09525 -0.00885 0.00611 ang. mom. [amu A/ps] : 129774.73628 15307.15436 66801.32178 kin. ener. [Kcal/mol] : 3.21740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3445.933 E(kin)=7886.352 temperature=451.490 | | Etotal =-11332.285 grad(E)=35.238 E(BOND)=2886.735 E(ANGL)=2415.026 | | E(DIHE)=2872.277 E(IMPR)=338.219 E(VDW )=676.977 E(ELEC)=-20621.770 | | E(HARM)=0.000 E(CDIH)=15.661 E(NCS )=0.000 E(NOE )=84.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3934.636 E(kin)=7906.665 temperature=452.652 | | Etotal =-11841.301 grad(E)=33.805 E(BOND)=2698.317 E(ANGL)=2153.033 | | E(DIHE)=2867.847 E(IMPR)=292.331 E(VDW )=522.550 E(ELEC)=-20482.799 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=92.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3795.443 E(kin)=7918.568 temperature=453.334 | | Etotal =-11714.011 grad(E)=34.018 E(BOND)=2687.045 E(ANGL)=2212.681 | | E(DIHE)=2874.453 E(IMPR)=287.324 E(VDW )=613.410 E(ELEC)=-20512.815 | | E(HARM)=0.000 E(CDIH)=22.499 E(NCS )=0.000 E(NOE )=101.390 | | 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 50 steps ----------------------- | E(kin)+E(total)=131.369 E(kin)=63.591 temperature=3.641 | | Etotal =94.699 grad(E)=0.245 E(BOND)=40.951 E(ANGL)=55.557 | | E(DIHE)=11.907 E(IMPR)=14.796 E(VDW )=39.254 E(ELEC)=41.063 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=8.063 | | 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 743883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3885.239 E(kin)=7836.567 temperature=448.639 | | Etotal =-11721.805 grad(E)=34.066 E(BOND)=2699.469 E(ANGL)=2180.906 | | E(DIHE)=2860.394 E(IMPR)=295.854 E(VDW )=502.683 E(ELEC)=-20405.310 | | E(HARM)=0.000 E(CDIH)=21.579 E(NCS )=0.000 E(NOE )=122.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3924.664 E(kin)=7853.006 temperature=449.580 | | Etotal =-11777.670 grad(E)=33.860 E(BOND)=2670.696 E(ANGL)=2174.712 | | E(DIHE)=2868.508 E(IMPR)=288.659 E(VDW )=520.728 E(ELEC)=-20428.202 | | E(HARM)=0.000 E(CDIH)=19.352 E(NCS )=0.000 E(NOE )=107.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.131 E(kin)=40.650 temperature=2.327 | | Etotal =44.680 grad(E)=0.106 E(BOND)=34.350 E(ANGL)=27.816 | | E(DIHE)=10.723 E(IMPR)=11.340 E(VDW )=21.074 E(ELEC)=43.881 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=9.832 | | 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)=-3860.054 E(kin)=7885.787 temperature=451.457 | | Etotal =-11745.841 grad(E)=33.939 E(BOND)=2678.871 E(ANGL)=2193.697 | | E(DIHE)=2871.481 E(IMPR)=287.992 E(VDW )=567.069 E(ELEC)=-20470.508 | | E(HARM)=0.000 E(CDIH)=20.926 E(NCS )=0.000 E(NOE )=104.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.432 E(kin)=62.632 temperature=3.586 | | Etotal =80.593 grad(E)=0.205 E(BOND)=38.669 E(ANGL)=47.860 | | E(DIHE)=11.714 E(IMPR)=13.199 E(VDW )=56.035 E(ELEC)=59.964 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=9.558 | | 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 743919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3906.491 E(kin)=7971.965 temperature=456.391 | | Etotal =-11878.456 grad(E)=33.515 E(BOND)=2647.171 E(ANGL)=2151.912 | | E(DIHE)=2883.052 E(IMPR)=295.514 E(VDW )=578.349 E(ELEC)=-20568.770 | | E(HARM)=0.000 E(CDIH)=12.286 E(NCS )=0.000 E(NOE )=122.029 | | 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)=-3845.102 E(kin)=7865.325 temperature=450.286 | | Etotal =-11710.427 grad(E)=33.900 E(BOND)=2683.651 E(ANGL)=2199.221 | | E(DIHE)=2874.833 E(IMPR)=282.951 E(VDW )=570.345 E(ELEC)=-20449.402 | | E(HARM)=0.000 E(CDIH)=17.421 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)=39.343 E(kin)=52.140 temperature=2.985 | | Etotal =67.035 grad(E)=0.279 E(BOND)=38.200 E(ANGL)=20.117 | | E(DIHE)=7.814 E(IMPR)=9.111 E(VDW )=35.954 E(ELEC)=61.346 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=8.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3855.070 E(kin)=7878.966 temperature=451.067 | | Etotal =-11734.036 grad(E)=33.926 E(BOND)=2680.464 E(ANGL)=2195.538 | | E(DIHE)=2872.598 E(IMPR)=286.312 E(VDW )=568.161 E(ELEC)=-20463.473 | | E(HARM)=0.000 E(CDIH)=19.757 E(NCS )=0.000 E(NOE )=106.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.412 E(kin)=60.120 temperature=3.442 | | Etotal =78.146 grad(E)=0.233 E(BOND)=38.579 E(ANGL)=40.850 | | E(DIHE)=10.692 E(IMPR)=12.225 E(VDW )=50.265 E(ELEC)=61.242 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=9.519 | | 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 743874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4027.151 E(kin)=7862.965 temperature=450.151 | | Etotal =-11890.116 grad(E)=33.404 E(BOND)=2650.134 E(ANGL)=2142.581 | | E(DIHE)=2870.953 E(IMPR)=262.515 E(VDW )=546.526 E(ELEC)=-20507.933 | | E(HARM)=0.000 E(CDIH)=27.429 E(NCS )=0.000 E(NOE )=117.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4008.174 E(kin)=7872.993 temperature=450.725 | | Etotal =-11881.167 grad(E)=33.671 E(BOND)=2662.921 E(ANGL)=2172.166 | | E(DIHE)=2882.258 E(IMPR)=284.248 E(VDW )=580.936 E(ELEC)=-20585.236 | | E(HARM)=0.000 E(CDIH)=15.602 E(NCS )=0.000 E(NOE )=105.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.155 E(kin)=49.293 temperature=2.822 | | Etotal =51.200 grad(E)=0.205 E(BOND)=41.747 E(ANGL)=32.180 | | E(DIHE)=8.021 E(IMPR)=12.513 E(VDW )=20.145 E(ELEC)=37.584 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=8.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3893.346 E(kin)=7877.473 temperature=450.981 | | Etotal =-11770.819 grad(E)=33.862 E(BOND)=2676.079 E(ANGL)=2189.695 | | E(DIHE)=2875.013 E(IMPR)=285.796 E(VDW )=571.355 E(ELEC)=-20493.914 | | E(HARM)=0.000 E(CDIH)=18.718 E(NCS )=0.000 E(NOE )=106.439 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.489 E(kin)=57.662 temperature=3.301 | | Etotal =96.407 grad(E)=0.252 E(BOND)=40.121 E(ANGL)=40.161 | | E(DIHE)=10.923 E(IMPR)=12.330 E(VDW )=45.022 E(ELEC)=77.110 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=9.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.07134 0.00162 -0.01154 ang. mom. [amu A/ps] :-107562.18969 385545.94219 156750.64685 kin. ener. [Kcal/mol] : 1.82965 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4256.776 E(kin)=7517.913 temperature=430.397 | | Etotal =-11774.689 grad(E)=33.051 E(BOND)=2600.522 E(ANGL)=2202.615 | | E(DIHE)=2870.953 E(IMPR)=367.521 E(VDW )=546.526 E(ELEC)=-20507.933 | | E(HARM)=0.000 E(CDIH)=27.429 E(NCS )=0.000 E(NOE )=117.680 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4664.713 E(kin)=7558.181 temperature=432.702 | | Etotal =-12222.894 grad(E)=32.200 E(BOND)=2440.207 E(ANGL)=2042.268 | | E(DIHE)=2851.936 E(IMPR)=298.639 E(VDW )=411.564 E(ELEC)=-20396.656 | | E(HARM)=0.000 E(CDIH)=18.522 E(NCS )=0.000 E(NOE )=110.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4562.301 E(kin)=7474.367 temperature=427.904 | | Etotal =-12036.668 grad(E)=32.658 E(BOND)=2517.164 E(ANGL)=2114.972 | | E(DIHE)=2869.894 E(IMPR)=313.948 E(VDW )=489.284 E(ELEC)=-20459.477 | | E(HARM)=0.000 E(CDIH)=15.384 E(NCS )=0.000 E(NOE )=102.163 | | 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)=117.619 E(kin)=69.612 temperature=3.985 | | Etotal =91.106 grad(E)=0.271 E(BOND)=51.057 E(ANGL)=44.278 | | E(DIHE)=8.533 E(IMPR)=17.124 E(VDW )=60.630 E(ELEC)=67.595 | | E(HARM)=0.000 E(CDIH)=4.831 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 741053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4654.878 E(kin)=7436.893 temperature=425.758 | | Etotal =-12091.771 grad(E)=32.370 E(BOND)=2459.340 E(ANGL)=2097.465 | | E(DIHE)=2852.209 E(IMPR)=306.824 E(VDW )=571.147 E(ELEC)=-20519.763 | | E(HARM)=0.000 E(CDIH)=11.718 E(NCS )=0.000 E(NOE )=129.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4701.067 E(kin)=7419.419 temperature=424.758 | | Etotal =-12120.486 grad(E)=32.509 E(BOND)=2496.788 E(ANGL)=2048.955 | | E(DIHE)=2865.056 E(IMPR)=312.633 E(VDW )=477.288 E(ELEC)=-20449.096 | | E(HARM)=0.000 E(CDIH)=13.405 E(NCS )=0.000 E(NOE )=114.486 | | 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)=36.588 E(kin)=55.079 temperature=3.153 | | Etotal =64.077 grad(E)=0.231 E(BOND)=43.856 E(ANGL)=33.076 | | E(DIHE)=15.601 E(IMPR)=10.134 E(VDW )=53.306 E(ELEC)=42.450 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=7.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4631.684 E(kin)=7446.893 temperature=426.331 | | Etotal =-12078.577 grad(E)=32.583 E(BOND)=2506.976 E(ANGL)=2081.963 | | E(DIHE)=2867.475 E(IMPR)=313.291 E(VDW )=483.286 E(ELEC)=-20454.287 | | E(HARM)=0.000 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=108.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.358 E(kin)=68.517 temperature=3.923 | | Etotal =89.216 grad(E)=0.263 E(BOND)=48.671 E(ANGL)=51.155 | | E(DIHE)=12.805 E(IMPR)=14.085 E(VDW )=57.400 E(ELEC)=56.679 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=9.103 | | 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 740238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4726.888 E(kin)=7453.281 temperature=426.696 | | Etotal =-12180.169 grad(E)=32.307 E(BOND)=2439.215 E(ANGL)=2074.849 | | E(DIHE)=2870.339 E(IMPR)=313.520 E(VDW )=568.709 E(ELEC)=-20570.216 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=109.690 | | 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)=-4644.752 E(kin)=7433.479 temperature=425.563 | | Etotal =-12078.231 grad(E)=32.585 E(BOND)=2502.509 E(ANGL)=2059.947 | | E(DIHE)=2861.768 E(IMPR)=303.279 E(VDW )=559.645 E(ELEC)=-20486.930 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=106.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.033 E(kin)=60.255 temperature=3.450 | | Etotal =71.479 grad(E)=0.196 E(BOND)=42.213 E(ANGL)=39.512 | | E(DIHE)=8.723 E(IMPR)=8.298 E(VDW )=19.425 E(ELEC)=63.621 | | E(HARM)=0.000 E(CDIH)=3.289 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 150 steps ----------------------------- | E(kin)+E(total)=-4636.040 E(kin)=7442.422 temperature=426.075 | | Etotal =-12078.462 grad(E)=32.584 E(BOND)=2505.487 E(ANGL)=2074.625 | | E(DIHE)=2865.573 E(IMPR)=309.954 E(VDW )=508.739 E(ELEC)=-20465.168 | | E(HARM)=0.000 E(CDIH)=14.457 E(NCS )=0.000 E(NOE )=107.873 | | 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)=93.740 E(kin)=66.181 temperature=3.789 | | Etotal =83.722 grad(E)=0.243 E(BOND)=46.666 E(ANGL)=48.710 | | E(DIHE)=11.913 E(IMPR)=13.323 E(VDW )=60.150 E(ELEC)=61.054 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=9.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4762.389 E(kin)=7434.975 temperature=425.648 | | Etotal =-12197.365 grad(E)=32.602 E(BOND)=2489.457 E(ANGL)=2115.673 | | E(DIHE)=2848.790 E(IMPR)=282.476 E(VDW )=633.622 E(ELEC)=-20685.619 | | E(HARM)=0.000 E(CDIH)=14.771 E(NCS )=0.000 E(NOE )=103.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4788.848 E(kin)=7428.985 temperature=425.306 | | Etotal =-12217.833 grad(E)=32.422 E(BOND)=2485.706 E(ANGL)=2053.020 | | E(DIHE)=2861.041 E(IMPR)=303.493 E(VDW )=581.656 E(ELEC)=-20617.478 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=100.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.871 E(kin)=51.307 temperature=2.937 | | Etotal =52.983 grad(E)=0.251 E(BOND)=37.642 E(ANGL)=37.882 | | E(DIHE)=8.625 E(IMPR)=13.743 E(VDW )=27.825 E(ELEC)=35.078 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4674.242 E(kin)=7439.062 temperature=425.882 | | Etotal =-12113.305 grad(E)=32.543 E(BOND)=2500.542 E(ANGL)=2069.224 | | E(DIHE)=2864.440 E(IMPR)=308.338 E(VDW )=526.968 E(ELEC)=-20503.245 | | E(HARM)=0.000 E(CDIH)=14.282 E(NCS )=0.000 E(NOE )=106.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.790 E(kin)=63.063 temperature=3.610 | | Etotal =97.984 grad(E)=0.254 E(BOND)=45.397 E(ANGL)=47.178 | | E(DIHE)=11.352 E(IMPR)=13.717 E(VDW )=62.482 E(ELEC)=86.331 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=9.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.02869 0.00828 -0.03969 ang. mom. [amu A/ps] : -61450.89770 34904.79242 14311.51057 kin. ener. [Kcal/mol] : 0.86379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5104.963 E(kin)=6963.662 temperature=398.666 | | Etotal =-12068.625 grad(E)=32.382 E(BOND)=2449.009 E(ANGL)=2171.870 | | E(DIHE)=2848.790 E(IMPR)=395.466 E(VDW )=633.622 E(ELEC)=-20685.619 | | E(HARM)=0.000 E(CDIH)=14.771 E(NCS )=0.000 E(NOE )=103.466 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5557.389 E(kin)=6974.553 temperature=399.289 | | Etotal =-12531.941 grad(E)=31.783 E(BOND)=2371.144 E(ANGL)=1937.939 | | E(DIHE)=2881.635 E(IMPR)=308.388 E(VDW )=605.846 E(ELEC)=-20746.731 | | E(HARM)=0.000 E(CDIH)=22.324 E(NCS )=0.000 E(NOE )=87.515 | | 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)=-5407.341 E(kin)=7042.733 temperature=403.193 | | Etotal =-12450.074 grad(E)=31.616 E(BOND)=2390.464 E(ANGL)=1971.881 | | E(DIHE)=2863.274 E(IMPR)=322.155 E(VDW )=580.114 E(ELEC)=-20689.541 | | E(HARM)=0.000 E(CDIH)=14.590 E(NCS )=0.000 E(NOE )=96.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.258 E(kin)=53.136 temperature=3.042 | | Etotal =108.099 grad(E)=0.232 E(BOND)=46.061 E(ANGL)=45.281 | | E(DIHE)=10.133 E(IMPR)=20.224 E(VDW )=20.053 E(ELEC)=44.675 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5567.207 E(kin)=7008.722 temperature=401.246 | | Etotal =-12575.929 grad(E)=31.563 E(BOND)=2360.001 E(ANGL)=1939.659 | | E(DIHE)=2860.067 E(IMPR)=322.204 E(VDW )=675.226 E(ELEC)=-20847.032 | | E(HARM)=0.000 E(CDIH)=18.850 E(NCS )=0.000 E(NOE )=95.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5537.582 E(kin)=6988.442 temperature=400.085 | | Etotal =-12526.023 grad(E)=31.453 E(BOND)=2367.837 E(ANGL)=1959.718 | | E(DIHE)=2869.622 E(IMPR)=307.534 E(VDW )=602.101 E(ELEC)=-20744.272 | | E(HARM)=0.000 E(CDIH)=14.908 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 50 steps ----------------------- | E(kin)+E(total)=32.462 E(kin)=55.554 temperature=3.180 | | Etotal =58.657 grad(E)=0.158 E(BOND)=29.797 E(ANGL)=40.684 | | E(DIHE)=11.180 E(IMPR)=10.321 E(VDW )=33.034 E(ELEC)=48.771 | | E(HARM)=0.000 E(CDIH)=3.883 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5472.461 E(kin)=7015.587 temperature=401.639 | | Etotal =-12488.049 grad(E)=31.535 E(BOND)=2379.150 E(ANGL)=1965.799 | | E(DIHE)=2866.448 E(IMPR)=314.845 E(VDW )=591.107 E(ELEC)=-20716.906 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=96.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.961 E(kin)=60.759 temperature=3.478 | | Etotal =94.895 grad(E)=0.215 E(BOND)=40.407 E(ANGL)=43.471 | | E(DIHE)=11.131 E(IMPR)=17.641 E(VDW )=29.454 E(ELEC)=54.186 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=7.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5608.020 E(kin)=6992.064 temperature=400.292 | | Etotal =-12600.084 grad(E)=31.190 E(BOND)=2372.895 E(ANGL)=1922.002 | | E(DIHE)=2855.486 E(IMPR)=296.663 E(VDW )=608.462 E(ELEC)=-20777.326 | | E(HARM)=0.000 E(CDIH)=8.994 E(NCS )=0.000 E(NOE )=112.740 | | 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)=-5602.339 E(kin)=6991.199 temperature=400.242 | | Etotal =-12593.537 grad(E)=31.356 E(BOND)=2353.119 E(ANGL)=1949.227 | | E(DIHE)=2860.033 E(IMPR)=311.126 E(VDW )=562.003 E(ELEC)=-20751.152 | | E(HARM)=0.000 E(CDIH)=14.831 E(NCS )=0.000 E(NOE )=107.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.356 E(kin)=49.581 temperature=2.838 | | Etotal =47.702 grad(E)=0.155 E(BOND)=40.388 E(ANGL)=28.572 | | E(DIHE)=9.668 E(IMPR)=14.110 E(VDW )=49.043 E(ELEC)=68.246 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=4.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5515.754 E(kin)=7007.458 temperature=401.173 | | Etotal =-12523.212 grad(E)=31.475 E(BOND)=2370.473 E(ANGL)=1960.275 | | E(DIHE)=2864.310 E(IMPR)=313.605 E(VDW )=581.406 E(ELEC)=-20728.322 | | E(HARM)=0.000 E(CDIH)=14.776 E(NCS )=0.000 E(NOE )=100.265 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.673 E(kin)=58.419 temperature=3.344 | | Etotal =96.097 grad(E)=0.214 E(BOND)=42.223 E(ANGL)=39.912 | | E(DIHE)=11.086 E(IMPR)=16.641 E(VDW )=39.602 E(ELEC)=61.404 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=8.271 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5689.355 E(kin)=7019.021 temperature=401.835 | | Etotal =-12708.376 grad(E)=31.314 E(BOND)=2328.774 E(ANGL)=1951.445 | | E(DIHE)=2862.258 E(IMPR)=336.821 E(VDW )=664.570 E(ELEC)=-20984.575 | | E(HARM)=0.000 E(CDIH)=14.493 E(NCS )=0.000 E(NOE )=117.839 | | 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)=-5667.501 E(kin)=6997.976 temperature=400.630 | | Etotal =-12665.477 grad(E)=31.319 E(BOND)=2351.712 E(ANGL)=1958.965 | | E(DIHE)=2849.872 E(IMPR)=303.903 E(VDW )=677.992 E(ELEC)=-20928.230 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=105.426 | | 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)=39.838 E(kin)=40.637 temperature=2.326 | | Etotal =50.580 grad(E)=0.136 E(BOND)=34.936 E(ANGL)=27.592 | | E(DIHE)=8.407 E(IMPR)=19.466 E(VDW )=21.990 E(ELEC)=71.324 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=10.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5553.690 E(kin)=7005.088 temperature=401.038 | | Etotal =-12558.778 grad(E)=31.436 E(BOND)=2365.783 E(ANGL)=1959.948 | | E(DIHE)=2860.700 E(IMPR)=311.180 E(VDW )=605.552 E(ELEC)=-20778.299 | | E(HARM)=0.000 E(CDIH)=14.803 E(NCS )=0.000 E(NOE )=101.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.735 E(kin)=54.674 temperature=3.130 | | Etotal =106.586 grad(E)=0.209 E(BOND)=41.331 E(ANGL)=37.221 | | E(DIHE)=12.204 E(IMPR)=17.890 E(VDW )=55.193 E(ELEC)=107.670 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=9.241 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.01148 0.03253 0.03366 ang. mom. [amu A/ps] : 91324.80983-118348.98523 165800.08637 kin. ener. [Kcal/mol] : 0.81333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6117.269 E(kin)=6440.780 temperature=368.731 | | Etotal =-12558.049 grad(E)=31.167 E(BOND)=2292.027 E(ANGL)=2003.789 | | E(DIHE)=2862.258 E(IMPR)=471.549 E(VDW )=664.570 E(ELEC)=-20984.575 | | E(HARM)=0.000 E(CDIH)=14.493 E(NCS )=0.000 E(NOE )=117.839 | | 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 746495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6612.605 E(kin)=6569.477 temperature=376.099 | | Etotal =-13182.083 grad(E)=30.192 E(BOND)=2188.391 E(ANGL)=1827.291 | | E(DIHE)=2840.601 E(IMPR)=297.819 E(VDW )=607.645 E(ELEC)=-21059.435 | | E(HARM)=0.000 E(CDIH)=15.135 E(NCS )=0.000 E(NOE )=100.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6407.827 E(kin)=6612.670 temperature=378.572 | | Etotal =-13020.497 grad(E)=30.553 E(BOND)=2254.752 E(ANGL)=1846.129 | | E(DIHE)=2848.139 E(IMPR)=341.228 E(VDW )=608.958 E(ELEC)=-21037.865 | | E(HARM)=0.000 E(CDIH)=13.969 E(NCS )=0.000 E(NOE )=104.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.984 E(kin)=60.073 temperature=3.439 | | Etotal =166.302 grad(E)=0.274 E(BOND)=44.524 E(ANGL)=47.984 | | E(DIHE)=11.274 E(IMPR)=37.200 E(VDW )=40.094 E(ELEC)=46.735 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=6.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6537.575 E(kin)=6553.599 temperature=375.190 | | Etotal =-13091.174 grad(E)=30.494 E(BOND)=2215.981 E(ANGL)=1856.557 | | E(DIHE)=2846.493 E(IMPR)=319.463 E(VDW )=586.240 E(ELEC)=-21031.408 | | E(HARM)=0.000 E(CDIH)=18.367 E(NCS )=0.000 E(NOE )=97.132 | | 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)=-6540.701 E(kin)=6541.600 temperature=374.503 | | Etotal =-13082.301 grad(E)=30.352 E(BOND)=2243.040 E(ANGL)=1827.283 | | E(DIHE)=2849.707 E(IMPR)=325.370 E(VDW )=607.725 E(ELEC)=-21055.369 | | E(HARM)=0.000 E(CDIH)=16.591 E(NCS )=0.000 E(NOE )=103.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.105 E(kin)=44.150 temperature=2.528 | | Etotal =49.894 grad(E)=0.177 E(BOND)=43.109 E(ANGL)=26.811 | | E(DIHE)=12.417 E(IMPR)=16.289 E(VDW )=18.542 E(ELEC)=35.014 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=5.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6474.264 E(kin)=6577.135 temperature=376.538 | | Etotal =-13051.399 grad(E)=30.452 E(BOND)=2248.896 E(ANGL)=1836.706 | | E(DIHE)=2848.923 E(IMPR)=333.299 E(VDW )=608.341 E(ELEC)=-21046.617 | | E(HARM)=0.000 E(CDIH)=15.280 E(NCS )=0.000 E(NOE )=103.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.204 E(kin)=63.575 temperature=3.640 | | Etotal =126.601 grad(E)=0.252 E(BOND)=44.212 E(ANGL)=39.993 | | E(DIHE)=11.885 E(IMPR)=29.790 E(VDW )=31.242 E(ELEC)=42.210 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=6.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6690.163 E(kin)=6605.394 temperature=378.155 | | Etotal =-13295.557 grad(E)=30.210 E(BOND)=2179.526 E(ANGL)=1791.274 | | E(DIHE)=2876.479 E(IMPR)=300.715 E(VDW )=750.290 E(ELEC)=-21294.689 | | E(HARM)=0.000 E(CDIH)=11.988 E(NCS )=0.000 E(NOE )=88.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6618.470 E(kin)=6571.096 temperature=376.192 | | Etotal =-13189.566 grad(E)=30.216 E(BOND)=2230.034 E(ANGL)=1838.750 | | E(DIHE)=2853.555 E(IMPR)=310.604 E(VDW )=647.414 E(ELEC)=-21183.163 | | E(HARM)=0.000 E(CDIH)=11.950 E(NCS )=0.000 E(NOE )=101.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.618 E(kin)=40.933 temperature=2.343 | | Etotal =51.239 grad(E)=0.195 E(BOND)=34.153 E(ANGL)=29.532 | | E(DIHE)=12.381 E(IMPR)=15.460 E(VDW )=71.106 E(ELEC)=90.050 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=8.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6522.333 E(kin)=6575.122 temperature=376.422 | | Etotal =-13097.455 grad(E)=30.374 E(BOND)=2242.609 E(ANGL)=1837.387 | | E(DIHE)=2850.467 E(IMPR)=325.734 E(VDW )=621.366 E(ELEC)=-21092.132 | | E(HARM)=0.000 E(CDIH)=14.170 E(NCS )=0.000 E(NOE )=102.945 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.659 E(kin)=57.106 temperature=3.269 | | Etotal =125.709 grad(E)=0.259 E(BOND)=42.083 E(ANGL)=36.850 | | E(DIHE)=12.249 E(IMPR)=28.032 E(VDW )=51.723 E(ELEC)=89.633 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=7.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6741.461 E(kin)=6465.312 temperature=370.136 | | Etotal =-13206.774 grad(E)=30.367 E(BOND)=2282.942 E(ANGL)=1850.774 | | E(DIHE)=2863.797 E(IMPR)=299.563 E(VDW )=680.451 E(ELEC)=-21299.201 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=102.750 | | 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)=-6709.008 E(kin)=6552.473 temperature=375.126 | | Etotal =-13261.480 grad(E)=30.141 E(BOND)=2234.338 E(ANGL)=1836.101 | | E(DIHE)=2862.459 E(IMPR)=316.578 E(VDW )=676.216 E(ELEC)=-21295.294 | | E(HARM)=0.000 E(CDIH)=11.211 E(NCS )=0.000 E(NOE )=96.911 | | 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)=37.794 E(kin)=49.453 temperature=2.831 | | Etotal =59.178 grad(E)=0.210 E(BOND)=39.877 E(ANGL)=27.880 | | E(DIHE)=9.882 E(IMPR)=14.755 E(VDW )=42.995 E(ELEC)=37.999 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6569.001 E(kin)=6569.460 temperature=376.098 | | Etotal =-13138.461 grad(E)=30.316 E(BOND)=2240.541 E(ANGL)=1837.066 | | E(DIHE)=2853.465 E(IMPR)=323.445 E(VDW )=635.078 E(ELEC)=-21142.923 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=101.436 | | 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)=145.982 E(kin)=56.155 temperature=3.215 | | Etotal =133.312 grad(E)=0.268 E(BOND)=41.697 E(ANGL)=34.829 | | E(DIHE)=12.802 E(IMPR)=25.680 E(VDW )=55.070 E(ELEC)=118.851 | | E(HARM)=0.000 E(CDIH)=3.712 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00431 0.02981 -0.01454 ang. mom. [amu A/ps] : -51310.88140 -23592.05687 145122.76230 kin. ener. [Kcal/mol] : 0.39171 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7112.001 E(kin)=5963.604 temperature=341.413 | | Etotal =-13075.606 grad(E)=30.266 E(BOND)=2243.299 E(ANGL)=1901.760 | | E(DIHE)=2863.797 E(IMPR)=419.389 E(VDW )=680.451 E(ELEC)=-21299.201 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=102.750 | | 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 748820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7473.275 E(kin)=6189.932 temperature=354.370 | | Etotal =-13663.206 grad(E)=29.096 E(BOND)=2046.862 E(ANGL)=1741.474 | | E(DIHE)=2865.493 E(IMPR)=298.455 E(VDW )=823.757 E(ELEC)=-21554.366 | | E(HARM)=0.000 E(CDIH)=13.317 E(NCS )=0.000 E(NOE )=101.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7344.109 E(kin)=6161.273 temperature=352.730 | | Etotal =-13505.383 grad(E)=29.295 E(BOND)=2141.686 E(ANGL)=1753.941 | | E(DIHE)=2849.771 E(IMPR)=337.193 E(VDW )=706.633 E(ELEC)=-21400.637 | | E(HARM)=0.000 E(CDIH)=11.060 E(NCS )=0.000 E(NOE )=94.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.636 E(kin)=59.518 temperature=3.407 | | Etotal =105.493 grad(E)=0.244 E(BOND)=43.363 E(ANGL)=30.977 | | E(DIHE)=9.038 E(IMPR)=22.005 E(VDW )=62.876 E(ELEC)=110.027 | | E(HARM)=0.000 E(CDIH)=3.003 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 749749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7617.537 E(kin)=6085.729 temperature=348.405 | | Etotal =-13703.266 grad(E)=29.292 E(BOND)=2100.518 E(ANGL)=1752.151 | | E(DIHE)=2856.444 E(IMPR)=311.063 E(VDW )=679.141 E(ELEC)=-21510.031 | | E(HARM)=0.000 E(CDIH)=14.587 E(NCS )=0.000 E(NOE )=92.860 | | 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)=-7567.804 E(kin)=6129.654 temperature=350.919 | | Etotal =-13697.459 grad(E)=29.042 E(BOND)=2108.438 E(ANGL)=1708.723 | | E(DIHE)=2860.327 E(IMPR)=307.810 E(VDW )=710.140 E(ELEC)=-21506.455 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=101.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.531 E(kin)=47.389 temperature=2.713 | | Etotal =64.227 grad(E)=0.234 E(BOND)=39.736 E(ANGL)=26.269 | | E(DIHE)=9.660 E(IMPR)=12.672 E(VDW )=46.035 E(ELEC)=38.510 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=6.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7455.957 E(kin)=6145.464 temperature=351.825 | | Etotal =-13601.421 grad(E)=29.168 E(BOND)=2125.062 E(ANGL)=1731.332 | | E(DIHE)=2855.049 E(IMPR)=322.502 E(VDW )=708.386 E(ELEC)=-21453.546 | | E(HARM)=0.000 E(CDIH)=11.453 E(NCS )=0.000 E(NOE )=98.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.252 E(kin)=56.071 temperature=3.210 | | Etotal =129.808 grad(E)=0.270 E(BOND)=44.789 E(ANGL)=36.551 | | E(DIHE)=10.741 E(IMPR)=23.200 E(VDW )=55.130 E(ELEC)=97.948 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=6.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7646.271 E(kin)=6158.718 temperature=352.583 | | Etotal =-13804.989 grad(E)=29.030 E(BOND)=2080.183 E(ANGL)=1699.037 | | E(DIHE)=2857.152 E(IMPR)=281.411 E(VDW )=735.126 E(ELEC)=-21573.754 | | E(HARM)=0.000 E(CDIH)=17.882 E(NCS )=0.000 E(NOE )=97.974 | | 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)=-7622.080 E(kin)=6119.307 temperature=350.327 | | Etotal =-13741.387 grad(E)=28.987 E(BOND)=2112.281 E(ANGL)=1699.287 | | E(DIHE)=2854.468 E(IMPR)=301.407 E(VDW )=750.832 E(ELEC)=-21569.871 | | E(HARM)=0.000 E(CDIH)=13.512 E(NCS )=0.000 E(NOE )=96.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.570 E(kin)=45.369 temperature=2.597 | | Etotal =46.506 grad(E)=0.224 E(BOND)=38.605 E(ANGL)=25.555 | | E(DIHE)=10.198 E(IMPR)=17.513 E(VDW )=37.116 E(ELEC)=28.374 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=2.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7511.331 E(kin)=6136.745 temperature=351.325 | | Etotal =-13648.076 grad(E)=29.108 E(BOND)=2120.802 E(ANGL)=1720.650 | | E(DIHE)=2854.855 E(IMPR)=315.470 E(VDW )=722.535 E(ELEC)=-21492.321 | | E(HARM)=0.000 E(CDIH)=12.139 E(NCS )=0.000 E(NOE )=97.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.625 E(kin)=54.168 temperature=3.101 | | Etotal =127.702 grad(E)=0.270 E(BOND)=43.248 E(ANGL)=36.559 | | E(DIHE)=10.566 E(IMPR)=23.663 E(VDW )=53.719 E(ELEC)=98.343 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.830 | | 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 751375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7748.179 E(kin)=6134.686 temperature=351.208 | | Etotal =-13882.865 grad(E)=28.577 E(BOND)=2052.083 E(ANGL)=1702.376 | | E(DIHE)=2849.415 E(IMPR)=297.195 E(VDW )=776.965 E(ELEC)=-21677.178 | | E(HARM)=0.000 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=106.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7703.401 E(kin)=6124.363 temperature=350.617 | | Etotal =-13827.764 grad(E)=28.855 E(BOND)=2098.271 E(ANGL)=1703.544 | | E(DIHE)=2854.942 E(IMPR)=304.094 E(VDW )=760.163 E(ELEC)=-21660.514 | | E(HARM)=0.000 E(CDIH)=11.426 E(NCS )=0.000 E(NOE )=100.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.810 E(kin)=38.889 temperature=2.226 | | Etotal =41.664 grad(E)=0.185 E(BOND)=37.468 E(ANGL)=26.079 | | E(DIHE)=8.388 E(IMPR)=14.040 E(VDW )=12.591 E(ELEC)=33.185 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=5.998 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7559.349 E(kin)=6133.649 temperature=351.148 | | Etotal =-13692.998 grad(E)=29.045 E(BOND)=2115.169 E(ANGL)=1716.374 | | E(DIHE)=2854.877 E(IMPR)=312.626 E(VDW )=731.942 E(ELEC)=-21534.369 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=98.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.591 E(kin)=51.063 temperature=2.923 | | Etotal =136.817 grad(E)=0.274 E(BOND)=43.000 E(ANGL)=35.033 | | E(DIHE)=10.066 E(IMPR)=22.215 E(VDW )=49.693 E(ELEC)=113.283 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=5.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.03484 -0.00278 0.05060 ang. mom. [amu A/ps] : 257803.58262 72271.42263 155794.85575 kin. ener. [Kcal/mol] : 1.32422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8082.164 E(kin)=5665.510 temperature=324.348 | | Etotal =-13747.675 grad(E)=28.613 E(BOND)=2019.157 E(ANGL)=1751.614 | | E(DIHE)=2849.415 E(IMPR)=416.073 E(VDW )=776.965 E(ELEC)=-21677.178 | | E(HARM)=0.000 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=106.949 | | 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 752579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8459.797 E(kin)=5668.569 temperature=324.523 | | Etotal =-14128.366 grad(E)=28.049 E(BOND)=2005.259 E(ANGL)=1608.812 | | E(DIHE)=2844.327 E(IMPR)=305.770 E(VDW )=704.484 E(ELEC)=-21708.781 | | E(HARM)=0.000 E(CDIH)=11.846 E(NCS )=0.000 E(NOE )=99.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8352.738 E(kin)=5723.209 temperature=327.651 | | Etotal =-14075.947 grad(E)=28.044 E(BOND)=2018.687 E(ANGL)=1616.831 | | E(DIHE)=2844.994 E(IMPR)=313.425 E(VDW )=719.820 E(ELEC)=-21701.052 | | E(HARM)=0.000 E(CDIH)=9.112 E(NCS )=0.000 E(NOE )=102.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.866 E(kin)=52.932 temperature=3.030 | | Etotal =88.506 grad(E)=0.194 E(BOND)=30.720 E(ANGL)=36.851 | | E(DIHE)=10.521 E(IMPR)=28.678 E(VDW )=22.837 E(ELEC)=26.168 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=3.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8514.841 E(kin)=5654.597 temperature=323.723 | | Etotal =-14169.438 grad(E)=27.934 E(BOND)=1993.451 E(ANGL)=1588.186 | | E(DIHE)=2848.294 E(IMPR)=314.365 E(VDW )=727.948 E(ELEC)=-21753.716 | | E(HARM)=0.000 E(CDIH)=12.219 E(NCS )=0.000 E(NOE )=99.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8491.547 E(kin)=5683.136 temperature=325.357 | | Etotal =-14174.683 grad(E)=27.858 E(BOND)=1997.767 E(ANGL)=1577.403 | | E(DIHE)=2862.427 E(IMPR)=306.348 E(VDW )=739.091 E(ELEC)=-21767.234 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=97.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.152 E(kin)=33.155 temperature=1.898 | | Etotal =34.111 grad(E)=0.104 E(BOND)=23.895 E(ANGL)=23.278 | | E(DIHE)=9.700 E(IMPR)=18.663 E(VDW )=30.002 E(ELEC)=31.832 | | E(HARM)=0.000 E(CDIH)=2.315 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 100 steps ----------------------------- | E(kin)+E(total)=-8422.143 E(kin)=5703.172 temperature=326.504 | | Etotal =-14125.315 grad(E)=27.951 E(BOND)=2008.227 E(ANGL)=1597.117 | | E(DIHE)=2853.711 E(IMPR)=309.886 E(VDW )=729.455 E(ELEC)=-21734.143 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=99.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.390 E(kin)=48.498 temperature=2.776 | | Etotal =83.280 grad(E)=0.181 E(BOND)=29.441 E(ANGL)=36.586 | | E(DIHE)=13.356 E(IMPR)=24.452 E(VDW )=28.349 E(ELEC)=44.091 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=4.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8610.616 E(kin)=5661.889 temperature=324.140 | | Etotal =-14272.505 grad(E)=27.886 E(BOND)=1991.873 E(ANGL)=1546.307 | | E(DIHE)=2860.653 E(IMPR)=306.971 E(VDW )=697.409 E(ELEC)=-21786.668 | | E(HARM)=0.000 E(CDIH)=18.130 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)=-8581.633 E(kin)=5689.064 temperature=325.696 | | Etotal =-14270.697 grad(E)=27.775 E(BOND)=1994.977 E(ANGL)=1563.002 | | E(DIHE)=2848.756 E(IMPR)=293.188 E(VDW )=744.302 E(ELEC)=-21828.680 | | E(HARM)=0.000 E(CDIH)=13.185 E(NCS )=0.000 E(NOE )=100.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.497 E(kin)=26.656 temperature=1.526 | | Etotal =38.856 grad(E)=0.126 E(BOND)=24.724 E(ANGL)=20.061 | | E(DIHE)=4.859 E(IMPR)=14.754 E(VDW )=30.546 E(ELEC)=40.048 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=4.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8475.306 E(kin)=5698.469 temperature=326.234 | | Etotal =-14173.776 grad(E)=27.892 E(BOND)=2003.810 E(ANGL)=1585.745 | | E(DIHE)=2852.059 E(IMPR)=304.320 E(VDW )=734.404 E(ELEC)=-21765.655 | | E(HARM)=0.000 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=100.185 | | 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)=118.845 E(kin)=43.001 temperature=2.462 | | Etotal =99.115 grad(E)=0.185 E(BOND)=28.646 E(ANGL)=35.849 | | E(DIHE)=11.500 E(IMPR)=23.090 E(VDW )=29.929 E(ELEC)=61.779 | | E(HARM)=0.000 E(CDIH)=2.882 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 752576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8642.000 E(kin)=5685.992 temperature=325.520 | | Etotal =-14327.991 grad(E)=27.976 E(BOND)=2026.810 E(ANGL)=1555.028 | | E(DIHE)=2852.712 E(IMPR)=300.461 E(VDW )=698.618 E(ELEC)=-21877.440 | | E(HARM)=0.000 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=104.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8618.977 E(kin)=5682.062 temperature=325.295 | | Etotal =-14301.040 grad(E)=27.721 E(BOND)=1985.398 E(ANGL)=1565.319 | | E(DIHE)=2863.429 E(IMPR)=310.893 E(VDW )=681.007 E(ELEC)=-21818.416 | | E(HARM)=0.000 E(CDIH)=10.213 E(NCS )=0.000 E(NOE )=101.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.807 E(kin)=28.104 temperature=1.609 | | Etotal =30.450 grad(E)=0.195 E(BOND)=27.924 E(ANGL)=21.084 | | E(DIHE)=8.548 E(IMPR)=13.030 E(VDW )=19.785 E(ELEC)=33.694 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=5.852 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8511.224 E(kin)=5694.367 temperature=326.000 | | Etotal =-14205.592 grad(E)=27.850 E(BOND)=1999.207 E(ANGL)=1580.639 | | E(DIHE)=2854.902 E(IMPR)=305.963 E(VDW )=721.055 E(ELEC)=-21778.846 | | E(HARM)=0.000 E(CDIH)=11.070 E(NCS )=0.000 E(NOE )=100.418 | | 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)=120.364 E(kin)=40.432 temperature=2.315 | | Etotal =103.133 grad(E)=0.201 E(BOND)=29.563 E(ANGL)=33.959 | | E(DIHE)=11.903 E(IMPR)=21.222 E(VDW )=36.115 E(ELEC)=60.566 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=4.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.02782 0.02446 -0.03458 ang. mom. [amu A/ps] : -83118.38720-210098.59962 -4373.63451 kin. ener. [Kcal/mol] : 0.89908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8957.211 E(kin)=5237.663 temperature=299.853 | | Etotal =-14194.874 grad(E)=28.151 E(BOND)=1994.916 E(ANGL)=1602.040 | | E(DIHE)=2852.712 E(IMPR)=418.459 E(VDW )=698.618 E(ELEC)=-21877.440 | | E(HARM)=0.000 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=104.856 | | 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 752397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9463.779 E(kin)=5250.022 temperature=300.561 | | Etotal =-14713.801 grad(E)=27.277 E(BOND)=1967.485 E(ANGL)=1478.595 | | E(DIHE)=2860.583 E(IMPR)=285.509 E(VDW )=758.954 E(ELEC)=-22179.329 | | E(HARM)=0.000 E(CDIH)=11.921 E(NCS )=0.000 E(NOE )=102.482 | | 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)=-9267.948 E(kin)=5302.743 temperature=303.579 | | Etotal =-14570.692 grad(E)=27.402 E(BOND)=1965.378 E(ANGL)=1513.398 | | E(DIHE)=2860.335 E(IMPR)=301.752 E(VDW )=718.493 E(ELEC)=-22043.427 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=102.921 | | 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)=167.663 E(kin)=39.802 temperature=2.279 | | Etotal =147.320 grad(E)=0.303 E(BOND)=28.689 E(ANGL)=37.605 | | E(DIHE)=4.695 E(IMPR)=21.393 E(VDW )=18.716 E(ELEC)=105.297 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=6.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9609.716 E(kin)=5251.965 temperature=300.672 | | Etotal =-14861.681 grad(E)=26.945 E(BOND)=1899.811 E(ANGL)=1483.248 | | E(DIHE)=2865.617 E(IMPR)=284.844 E(VDW )=829.635 E(ELEC)=-22331.808 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=96.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9553.696 E(kin)=5257.682 temperature=301.000 | | Etotal =-14811.378 grad(E)=27.055 E(BOND)=1939.759 E(ANGL)=1476.937 | | E(DIHE)=2857.148 E(IMPR)=286.502 E(VDW )=842.232 E(ELEC)=-22318.399 | | E(HARM)=0.000 E(CDIH)=9.864 E(NCS )=0.000 E(NOE )=94.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.684 E(kin)=25.953 temperature=1.486 | | Etotal =44.553 grad(E)=0.158 E(BOND)=32.976 E(ANGL)=22.184 | | E(DIHE)=6.232 E(IMPR)=8.425 E(VDW )=33.602 E(ELEC)=53.164 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=4.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9410.822 E(kin)=5280.213 temperature=302.289 | | Etotal =-14691.035 grad(E)=27.229 E(BOND)=1952.568 E(ANGL)=1495.167 | | E(DIHE)=2858.742 E(IMPR)=294.127 E(VDW )=780.362 E(ELEC)=-22180.913 | | E(HARM)=0.000 E(CDIH)=10.161 E(NCS )=0.000 E(NOE )=98.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.209 E(kin)=40.454 temperature=2.316 | | Etotal =162.255 grad(E)=0.298 E(BOND)=33.456 E(ANGL)=35.854 | | E(DIHE)=5.743 E(IMPR)=17.957 E(VDW )=67.583 E(ELEC)=160.808 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=7.017 | | 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 754618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9729.192 E(kin)=5263.683 temperature=301.343 | | Etotal =-14992.875 grad(E)=26.712 E(BOND)=1904.852 E(ANGL)=1447.356 | | E(DIHE)=2847.800 E(IMPR)=272.352 E(VDW )=821.928 E(ELEC)=-22404.008 | | E(HARM)=0.000 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=106.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9652.423 E(kin)=5255.278 temperature=300.862 | | Etotal =-14907.701 grad(E)=26.920 E(BOND)=1928.535 E(ANGL)=1462.868 | | E(DIHE)=2853.090 E(IMPR)=279.362 E(VDW )=861.314 E(ELEC)=-22402.665 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=100.076 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.756 E(kin)=35.088 temperature=2.009 | | Etotal =48.624 grad(E)=0.221 E(BOND)=37.263 E(ANGL)=18.951 | | E(DIHE)=6.859 E(IMPR)=9.640 E(VDW )=22.085 E(ELEC)=45.075 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=4.652 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9491.356 E(kin)=5271.901 temperature=301.814 | | Etotal =-14763.257 grad(E)=27.126 E(BOND)=1944.557 E(ANGL)=1484.401 | | E(DIHE)=2856.858 E(IMPR)=289.205 E(VDW )=807.346 E(ELEC)=-22254.830 | | E(HARM)=0.000 E(CDIH)=10.013 E(NCS )=0.000 E(NOE )=99.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.899 E(kin)=40.492 temperature=2.318 | | Etotal =169.621 grad(E)=0.311 E(BOND)=36.571 E(ANGL)=34.765 | | E(DIHE)=6.691 E(IMPR)=17.158 E(VDW )=68.292 E(ELEC)=169.836 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9798.807 E(kin)=5254.185 temperature=300.799 | | Etotal =-15052.992 grad(E)=26.681 E(BOND)=1891.234 E(ANGL)=1438.251 | | E(DIHE)=2866.031 E(IMPR)=297.603 E(VDW )=762.146 E(ELEC)=-22416.232 | | E(HARM)=0.000 E(CDIH)=10.411 E(NCS )=0.000 E(NOE )=97.564 | | 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)=-9729.377 E(kin)=5248.448 temperature=300.471 | | Etotal =-14977.826 grad(E)=26.832 E(BOND)=1920.095 E(ANGL)=1476.484 | | E(DIHE)=2856.026 E(IMPR)=281.422 E(VDW )=808.412 E(ELEC)=-22430.361 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=100.051 | | 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)=34.909 E(kin)=32.119 temperature=1.839 | | Etotal =51.781 grad(E)=0.172 E(BOND)=35.285 E(ANGL)=18.666 | | E(DIHE)=9.436 E(IMPR)=10.578 E(VDW )=26.272 E(ELEC)=28.450 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=5.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9550.861 E(kin)=5266.038 temperature=301.478 | | Etotal =-14816.899 grad(E)=27.052 E(BOND)=1938.442 E(ANGL)=1482.422 | | E(DIHE)=2856.650 E(IMPR)=287.259 E(VDW )=807.613 E(ELEC)=-22298.713 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=99.407 | | 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 200 steps ----------------------- | E(kin)+E(total)=196.332 E(kin)=39.884 temperature=2.283 | | Etotal =175.731 grad(E)=0.310 E(BOND)=37.769 E(ANGL)=31.706 | | E(DIHE)=7.481 E(IMPR)=16.128 E(VDW )=60.586 E(ELEC)=166.171 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=6.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.03076 -0.03790 -0.04963 ang. mom. [amu A/ps] : 11449.43475-339510.81616 3402.39173 kin. ener. [Kcal/mol] : 1.69691 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10089.518 E(kin)=4852.468 temperature=277.801 | | Etotal =-14941.985 grad(E)=26.867 E(BOND)=1859.438 E(ANGL)=1482.213 | | E(DIHE)=2866.031 E(IMPR)=396.444 E(VDW )=762.146 E(ELEC)=-22416.232 | | E(HARM)=0.000 E(CDIH)=10.411 E(NCS )=0.000 E(NOE )=97.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10611.284 E(kin)=4797.734 temperature=274.668 | | Etotal =-15409.017 grad(E)=26.014 E(BOND)=1796.699 E(ANGL)=1381.939 | | E(DIHE)=2855.745 E(IMPR)=279.737 E(VDW )=893.164 E(ELEC)=-22730.153 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=104.396 | | 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)=-10418.874 E(kin)=4866.266 temperature=278.591 | | Etotal =-15285.140 grad(E)=26.047 E(BOND)=1827.587 E(ANGL)=1401.244 | | E(DIHE)=2866.604 E(IMPR)=284.792 E(VDW )=842.509 E(ELEC)=-22621.981 | | E(HARM)=0.000 E(CDIH)=11.654 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)=140.144 E(kin)=44.881 temperature=2.569 | | Etotal =111.892 grad(E)=0.224 E(BOND)=38.347 E(ANGL)=32.255 | | E(DIHE)=8.705 E(IMPR)=24.991 E(VDW )=56.680 E(ELEC)=109.127 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10685.637 E(kin)=4732.162 temperature=270.914 | | Etotal =-15417.798 grad(E)=25.993 E(BOND)=1831.149 E(ANGL)=1411.390 | | E(DIHE)=2838.910 E(IMPR)=286.696 E(VDW )=943.874 E(ELEC)=-22845.502 | | E(HARM)=0.000 E(CDIH)=14.391 E(NCS )=0.000 E(NOE )=101.292 | | 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)=-10645.623 E(kin)=4810.894 temperature=275.421 | | Etotal =-15456.518 grad(E)=25.738 E(BOND)=1810.236 E(ANGL)=1377.211 | | E(DIHE)=2848.964 E(IMPR)=272.321 E(VDW )=899.160 E(ELEC)=-22774.080 | | E(HARM)=0.000 E(CDIH)=10.088 E(NCS )=0.000 E(NOE )=99.582 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.050 E(kin)=33.410 temperature=1.913 | | Etotal =36.408 grad(E)=0.208 E(BOND)=27.312 E(ANGL)=22.530 | | E(DIHE)=6.631 E(IMPR)=11.558 E(VDW )=20.658 E(ELEC)=36.869 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=3.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10532.249 E(kin)=4838.580 temperature=277.006 | | Etotal =-15370.829 grad(E)=25.892 E(BOND)=1818.912 E(ANGL)=1389.228 | | E(DIHE)=2857.784 E(IMPR)=278.557 E(VDW )=870.834 E(ELEC)=-22698.031 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=101.016 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.180 E(kin)=48.289 temperature=2.764 | | Etotal =119.437 grad(E)=0.266 E(BOND)=34.401 E(ANGL)=30.305 | | E(DIHE)=11.733 E(IMPR)=20.444 E(VDW )=51.206 E(ELEC)=111.434 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10745.383 E(kin)=4838.632 temperature=277.009 | | Etotal =-15584.015 grad(E)=25.355 E(BOND)=1749.713 E(ANGL)=1316.725 | | E(DIHE)=2858.732 E(IMPR)=248.637 E(VDW )=831.224 E(ELEC)=-22704.144 | | E(HARM)=0.000 E(CDIH)=11.477 E(NCS )=0.000 E(NOE )=103.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10699.718 E(kin)=4812.895 temperature=275.536 | | Etotal =-15512.613 grad(E)=25.629 E(BOND)=1795.981 E(ANGL)=1366.203 | | E(DIHE)=2851.331 E(IMPR)=272.950 E(VDW )=877.992 E(ELEC)=-22783.254 | | E(HARM)=0.000 E(CDIH)=10.630 E(NCS )=0.000 E(NOE )=95.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.981 E(kin)=31.867 temperature=1.824 | | Etotal =45.349 grad(E)=0.251 E(BOND)=26.836 E(ANGL)=28.902 | | E(DIHE)=6.691 E(IMPR)=14.381 E(VDW )=58.727 E(ELEC)=47.690 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=10.641 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10588.072 E(kin)=4830.019 temperature=276.516 | | Etotal =-15418.090 grad(E)=25.805 E(BOND)=1811.268 E(ANGL)=1381.553 | | E(DIHE)=2855.633 E(IMPR)=276.688 E(VDW )=873.220 E(ELEC)=-22726.438 | | E(HARM)=0.000 E(CDIH)=10.791 E(NCS )=0.000 E(NOE )=99.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.543 E(kin)=45.162 temperature=2.586 | | Etotal =121.091 grad(E)=0.289 E(BOND)=33.851 E(ANGL)=31.757 | | E(DIHE)=10.768 E(IMPR)=18.830 E(VDW )=53.935 E(ELEC)=103.201 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=7.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10735.125 E(kin)=4823.754 temperature=276.157 | | Etotal =-15558.879 grad(E)=25.412 E(BOND)=1729.330 E(ANGL)=1405.251 | | E(DIHE)=2834.628 E(IMPR)=288.022 E(VDW )=910.165 E(ELEC)=-22840.394 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=105.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10736.611 E(kin)=4801.790 temperature=274.900 | | Etotal =-15538.400 grad(E)=25.607 E(BOND)=1790.072 E(ANGL)=1370.389 | | E(DIHE)=2850.868 E(IMPR)=264.692 E(VDW )=880.269 E(ELEC)=-22806.669 | | E(HARM)=0.000 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=101.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.103 E(kin)=27.922 temperature=1.599 | | Etotal =29.069 grad(E)=0.162 E(BOND)=32.182 E(ANGL)=31.036 | | E(DIHE)=8.329 E(IMPR)=9.992 E(VDW )=35.047 E(ELEC)=62.591 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=8.768 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10625.207 E(kin)=4822.961 temperature=276.112 | | Etotal =-15448.168 grad(E)=25.755 E(BOND)=1805.969 E(ANGL)=1378.762 | | E(DIHE)=2854.442 E(IMPR)=273.689 E(VDW )=874.983 E(ELEC)=-22746.496 | | E(HARM)=0.000 E(CDIH)=10.811 E(NCS )=0.000 E(NOE )=99.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.225 E(kin)=43.290 temperature=2.478 | | Etotal =117.993 grad(E)=0.276 E(BOND)=34.678 E(ANGL)=31.946 | | E(DIHE)=10.419 E(IMPR)=17.829 E(VDW )=49.982 E(ELEC)=100.867 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=8.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.03051 0.02770 -0.02530 ang. mom. [amu A/ps] : -41850.40300-255054.47657 98346.16132 kin. ener. [Kcal/mol] : 0.81866 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11127.340 E(kin)=4322.313 temperature=247.450 | | Etotal =-15449.653 grad(E)=25.787 E(BOND)=1700.849 E(ANGL)=1451.051 | | E(DIHE)=2834.628 E(IMPR)=379.929 E(VDW )=910.165 E(ELEC)=-22840.394 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=105.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11647.066 E(kin)=4384.421 temperature=251.006 | | Etotal =-16031.488 grad(E)=24.483 E(BOND)=1668.789 E(ANGL)=1263.230 | | E(DIHE)=2846.153 E(IMPR)=267.579 E(VDW )=963.115 E(ELEC)=-23151.139 | | E(HARM)=0.000 E(CDIH)=10.853 E(NCS )=0.000 E(NOE )=99.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11452.489 E(kin)=4430.751 temperature=253.658 | | Etotal =-15883.241 grad(E)=24.836 E(BOND)=1727.642 E(ANGL)=1289.129 | | E(DIHE)=2844.961 E(IMPR)=273.138 E(VDW )=889.488 E(ELEC)=-23015.700 | | E(HARM)=0.000 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=97.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.192 E(kin)=43.642 temperature=2.499 | | Etotal =144.535 grad(E)=0.286 E(BOND)=33.265 E(ANGL)=47.478 | | E(DIHE)=4.589 E(IMPR)=26.093 E(VDW )=38.854 E(ELEC)=93.282 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=10.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11734.818 E(kin)=4355.486 temperature=249.349 | | Etotal =-16090.304 grad(E)=24.663 E(BOND)=1710.184 E(ANGL)=1275.670 | | E(DIHE)=2832.580 E(IMPR)=261.931 E(VDW )=967.771 E(ELEC)=-23241.836 | | E(HARM)=0.000 E(CDIH)=4.384 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11678.990 E(kin)=4377.405 temperature=250.604 | | Etotal =-16056.394 grad(E)=24.534 E(BOND)=1711.067 E(ANGL)=1264.258 | | E(DIHE)=2848.915 E(IMPR)=259.325 E(VDW )=1041.089 E(ELEC)=-23291.346 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=100.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.905 E(kin)=21.895 temperature=1.253 | | Etotal =37.331 grad(E)=0.166 E(BOND)=27.642 E(ANGL)=19.800 | | E(DIHE)=9.942 E(IMPR)=8.812 E(VDW )=38.130 E(ELEC)=51.607 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=7.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11565.740 E(kin)=4404.078 temperature=252.131 | | Etotal =-15969.818 grad(E)=24.685 E(BOND)=1719.354 E(ANGL)=1276.693 | | E(DIHE)=2846.938 E(IMPR)=266.232 E(VDW )=965.288 E(ELEC)=-23153.523 | | E(HARM)=0.000 E(CDIH)=9.967 E(NCS )=0.000 E(NOE )=99.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.344 E(kin)=43.629 temperature=2.498 | | Etotal =136.519 grad(E)=0.278 E(BOND)=31.686 E(ANGL)=38.441 | | E(DIHE)=7.991 E(IMPR)=20.663 E(VDW )=85.015 E(ELEC)=157.091 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=9.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11834.456 E(kin)=4366.564 temperature=249.984 | | Etotal =-16201.020 grad(E)=24.237 E(BOND)=1666.912 E(ANGL)=1296.046 | | E(DIHE)=2845.641 E(IMPR)=240.806 E(VDW )=975.798 E(ELEC)=-23334.835 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=102.086 | | 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)=-11808.291 E(kin)=4378.765 temperature=250.682 | | Etotal =-16187.056 grad(E)=24.300 E(BOND)=1689.803 E(ANGL)=1260.045 | | E(DIHE)=2831.226 E(IMPR)=254.875 E(VDW )=967.340 E(ELEC)=-23302.784 | | E(HARM)=0.000 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=103.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.600 E(kin)=18.933 temperature=1.084 | | Etotal =27.125 grad(E)=0.127 E(BOND)=25.498 E(ANGL)=17.514 | | E(DIHE)=6.610 E(IMPR)=9.661 E(VDW )=14.566 E(ELEC)=34.521 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=7.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11646.590 E(kin)=4395.640 temperature=251.648 | | Etotal =-16042.230 grad(E)=24.557 E(BOND)=1709.504 E(ANGL)=1271.144 | | E(DIHE)=2841.701 E(IMPR)=262.446 E(VDW )=965.972 E(ELEC)=-23203.277 | | E(HARM)=0.000 E(CDIH)=9.520 E(NCS )=0.000 E(NOE )=100.760 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.535 E(kin)=39.126 temperature=2.240 | | Etotal =152.176 grad(E)=0.300 E(BOND)=32.865 E(ANGL)=33.897 | | E(DIHE)=10.583 E(IMPR)=18.558 E(VDW )=69.928 E(ELEC)=147.648 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=9.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11882.268 E(kin)=4374.476 temperature=250.436 | | Etotal =-16256.744 grad(E)=24.167 E(BOND)=1681.198 E(ANGL)=1281.594 | | E(DIHE)=2848.593 E(IMPR)=241.562 E(VDW )=1163.156 E(ELEC)=-23576.487 | | E(HARM)=0.000 E(CDIH)=13.428 E(NCS )=0.000 E(NOE )=90.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11862.203 E(kin)=4373.149 temperature=250.361 | | Etotal =-16235.353 grad(E)=24.239 E(BOND)=1698.168 E(ANGL)=1251.244 | | E(DIHE)=2846.691 E(IMPR)=248.256 E(VDW )=1096.062 E(ELEC)=-23479.762 | | E(HARM)=0.000 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=94.753 | | 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)=25.165 E(kin)=19.845 temperature=1.136 | | Etotal =30.057 grad(E)=0.123 E(BOND)=30.962 E(ANGL)=18.395 | | E(DIHE)=5.021 E(IMPR)=7.614 E(VDW )=49.491 E(ELEC)=69.495 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=5.054 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11700.493 E(kin)=4390.018 temperature=251.326 | | Etotal =-16090.511 grad(E)=24.477 E(BOND)=1706.670 E(ANGL)=1266.169 | | E(DIHE)=2842.948 E(IMPR)=258.899 E(VDW )=998.495 E(ELEC)=-23272.398 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=99.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.055 E(kin)=36.626 temperature=2.097 | | Etotal =156.802 grad(E)=0.300 E(BOND)=32.769 E(ANGL)=31.947 | | E(DIHE)=9.745 E(IMPR)=17.622 E(VDW )=86.331 E(ELEC)=178.579 | | E(HARM)=0.000 E(CDIH)=2.085 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.01239 -0.00738 0.00799 ang. mom. [amu A/ps] :-352353.12983 205426.00870-149163.41930 kin. ener. [Kcal/mol] : 0.09519 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12225.710 E(kin)=3936.945 temperature=225.388 | | Etotal =-16162.655 grad(E)=24.673 E(BOND)=1656.236 E(ANGL)=1323.944 | | E(DIHE)=2848.593 E(IMPR)=318.263 E(VDW )=1163.156 E(ELEC)=-23576.487 | | E(HARM)=0.000 E(CDIH)=13.428 E(NCS )=0.000 E(NOE )=90.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12740.333 E(kin)=3968.162 temperature=227.175 | | Etotal =-16708.495 grad(E)=23.867 E(BOND)=1588.674 E(ANGL)=1143.482 | | E(DIHE)=2833.030 E(IMPR)=237.170 E(VDW )=1095.679 E(ELEC)=-23718.398 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=105.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12543.804 E(kin)=3994.120 temperature=228.661 | | Etotal =-16537.925 grad(E)=24.128 E(BOND)=1643.292 E(ANGL)=1174.983 | | E(DIHE)=2843.251 E(IMPR)=248.531 E(VDW )=1118.244 E(ELEC)=-23674.897 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=98.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.799 E(kin)=42.140 temperature=2.412 | | Etotal =139.500 grad(E)=0.303 E(BOND)=32.396 E(ANGL)=33.603 | | E(DIHE)=9.069 E(IMPR)=14.008 E(VDW )=25.319 E(ELEC)=63.514 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=6.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12844.441 E(kin)=3909.333 temperature=223.807 | | Etotal =-16753.773 grad(E)=24.081 E(BOND)=1618.874 E(ANGL)=1127.159 | | E(DIHE)=2819.802 E(IMPR)=243.837 E(VDW )=1037.325 E(ELEC)=-23710.308 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=101.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12765.160 E(kin)=3942.066 temperature=225.681 | | Etotal =-16707.227 grad(E)=23.850 E(BOND)=1612.304 E(ANGL)=1145.286 | | E(DIHE)=2829.558 E(IMPR)=241.952 E(VDW )=1066.160 E(ELEC)=-23713.849 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=102.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.909 E(kin)=28.318 temperature=1.621 | | Etotal =52.615 grad(E)=0.213 E(BOND)=23.473 E(ANGL)=21.222 | | E(DIHE)=6.533 E(IMPR)=9.339 E(VDW )=14.978 E(ELEC)=29.259 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12654.482 E(kin)=3968.093 temperature=227.171 | | Etotal =-16622.576 grad(E)=23.989 E(BOND)=1627.798 E(ANGL)=1160.135 | | E(DIHE)=2836.404 E(IMPR)=245.241 E(VDW )=1092.202 E(ELEC)=-23694.373 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=100.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.810 E(kin)=44.342 temperature=2.539 | | Etotal =135.204 grad(E)=0.296 E(BOND)=32.254 E(ANGL)=31.784 | | E(DIHE)=10.457 E(IMPR)=12.350 E(VDW )=33.330 E(ELEC)=53.145 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=5.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12913.329 E(kin)=3973.678 temperature=227.491 | | Etotal =-16887.006 grad(E)=23.314 E(BOND)=1577.854 E(ANGL)=1113.185 | | E(DIHE)=2837.822 E(IMPR)=208.265 E(VDW )=1142.963 E(ELEC)=-23881.130 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=104.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12867.997 E(kin)=3938.780 temperature=225.493 | | Etotal =-16806.777 grad(E)=23.734 E(BOND)=1610.548 E(ANGL)=1136.059 | | E(DIHE)=2834.015 E(IMPR)=234.466 E(VDW )=1109.873 E(ELEC)=-23842.471 | | E(HARM)=0.000 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=101.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.868 E(kin)=24.120 temperature=1.381 | | Etotal =31.283 grad(E)=0.188 E(BOND)=25.731 E(ANGL)=19.482 | | E(DIHE)=9.708 E(IMPR)=11.443 E(VDW )=32.459 E(ELEC)=66.952 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=7.736 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12725.654 E(kin)=3958.322 temperature=226.612 | | Etotal =-16683.976 grad(E)=23.904 E(BOND)=1622.048 E(ANGL)=1152.109 | | E(DIHE)=2835.608 E(IMPR)=241.650 E(VDW )=1098.092 E(ELEC)=-23743.739 | | E(HARM)=0.000 E(CDIH)=9.161 E(NCS )=0.000 E(NOE )=101.095 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.375 E(kin)=41.179 temperature=2.357 | | Etotal =141.608 grad(E)=0.291 E(BOND)=31.311 E(ANGL)=30.477 | | E(DIHE)=10.275 E(IMPR)=13.082 E(VDW )=34.076 E(ELEC)=90.836 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=6.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12920.550 E(kin)=3928.545 temperature=224.907 | | Etotal =-16849.094 grad(E)=23.846 E(BOND)=1589.787 E(ANGL)=1174.033 | | E(DIHE)=2832.859 E(IMPR)=238.455 E(VDW )=1169.385 E(ELEC)=-23966.550 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=106.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12933.285 E(kin)=3930.932 temperature=225.044 | | Etotal =-16864.218 grad(E)=23.660 E(BOND)=1610.480 E(ANGL)=1136.629 | | E(DIHE)=2844.776 E(IMPR)=226.863 E(VDW )=1159.504 E(ELEC)=-23950.071 | | E(HARM)=0.000 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=99.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.994 E(kin)=16.737 temperature=0.958 | | Etotal =19.932 grad(E)=0.160 E(BOND)=18.030 E(ANGL)=23.838 | | E(DIHE)=7.196 E(IMPR)=11.893 E(VDW )=12.848 E(ELEC)=27.726 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12777.562 E(kin)=3951.475 temperature=226.220 | | Etotal =-16729.036 grad(E)=23.843 E(BOND)=1619.156 E(ANGL)=1148.239 | | E(DIHE)=2837.900 E(IMPR)=237.953 E(VDW )=1113.445 E(ELEC)=-23795.322 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=100.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.959 E(kin)=38.503 temperature=2.204 | | Etotal =145.706 grad(E)=0.285 E(BOND)=29.011 E(ANGL)=29.726 | | E(DIHE)=10.387 E(IMPR)=14.308 E(VDW )=40.240 E(ELEC)=119.845 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=6.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00455 0.02479 -0.00627 ang. mom. [amu A/ps] : -43875.36786 3788.44897 203931.90294 kin. ener. [Kcal/mol] : 0.23618 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13389.600 E(kin)=3421.105 temperature=195.856 | | Etotal =-16810.705 grad(E)=24.025 E(BOND)=1567.125 E(ANGL)=1214.958 | | E(DIHE)=2832.859 E(IMPR)=258.582 E(VDW )=1169.385 E(ELEC)=-23966.550 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=106.384 | | 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 772322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13777.935 E(kin)=3498.564 temperature=200.291 | | Etotal =-17276.499 grad(E)=22.755 E(BOND)=1510.692 E(ANGL)=1067.242 | | E(DIHE)=2851.853 E(IMPR)=222.590 E(VDW )=1143.755 E(ELEC)=-24173.702 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=95.229 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13620.986 E(kin)=3541.589 temperature=202.754 | | Etotal =-17162.575 grad(E)=22.932 E(BOND)=1531.531 E(ANGL)=1068.452 | | E(DIHE)=2853.946 E(IMPR)=222.067 E(VDW )=1119.661 E(ELEC)=-24065.880 | | E(HARM)=0.000 E(CDIH)=8.832 E(NCS )=0.000 E(NOE )=98.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.083 E(kin)=35.889 temperature=2.055 | | Etotal =111.392 grad(E)=0.309 E(BOND)=21.468 E(ANGL)=29.897 | | E(DIHE)=6.179 E(IMPR)=11.458 E(VDW )=19.854 E(ELEC)=58.914 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=4.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13908.622 E(kin)=3454.552 temperature=197.771 | | Etotal =-17363.174 grad(E)=22.829 E(BOND)=1508.884 E(ANGL)=1034.768 | | E(DIHE)=2838.363 E(IMPR)=218.259 E(VDW )=1175.315 E(ELEC)=-24240.410 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=96.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13858.751 E(kin)=3509.028 temperature=200.890 | | Etotal =-17367.779 grad(E)=22.543 E(BOND)=1500.647 E(ANGL)=1026.957 | | E(DIHE)=2843.344 E(IMPR)=215.294 E(VDW )=1222.470 E(ELEC)=-24279.491 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=95.168 | | 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)=46.219 E(kin)=27.532 temperature=1.576 | | Etotal =47.025 grad(E)=0.222 E(BOND)=17.476 E(ANGL)=18.095 | | E(DIHE)=6.909 E(IMPR)=7.989 E(VDW )=27.560 E(ELEC)=38.165 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=3.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13739.868 E(kin)=3525.309 temperature=201.822 | | Etotal =-17265.177 grad(E)=22.737 E(BOND)=1516.089 E(ANGL)=1047.704 | | E(DIHE)=2848.645 E(IMPR)=218.681 E(VDW )=1171.066 E(ELEC)=-24172.686 | | E(HARM)=0.000 E(CDIH)=8.332 E(NCS )=0.000 E(NOE )=96.992 | | 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)=151.737 E(kin)=35.890 temperature=2.055 | | Etotal =133.555 grad(E)=0.332 E(BOND)=24.932 E(ANGL)=32.266 | | E(DIHE)=8.430 E(IMPR)=10.441 E(VDW )=56.739 E(ELEC)=117.776 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=4.654 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13854.813 E(kin)=3492.578 temperature=199.948 | | Etotal =-17347.391 grad(E)=22.690 E(BOND)=1492.650 E(ANGL)=1065.017 | | E(DIHE)=2830.436 E(IMPR)=213.293 E(VDW )=1180.583 E(ELEC)=-24242.828 | | E(HARM)=0.000 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=103.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13889.342 E(kin)=3487.689 temperature=199.668 | | Etotal =-17377.031 grad(E)=22.453 E(BOND)=1495.004 E(ANGL)=1019.886 | | E(DIHE)=2838.258 E(IMPR)=215.798 E(VDW )=1162.029 E(ELEC)=-24215.171 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=100.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.442 E(kin)=24.710 temperature=1.415 | | Etotal =30.374 grad(E)=0.254 E(BOND)=16.631 E(ANGL)=19.380 | | E(DIHE)=6.356 E(IMPR)=6.227 E(VDW )=25.349 E(ELEC)=32.005 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13789.693 E(kin)=3512.769 temperature=201.104 | | Etotal =-17302.461 grad(E)=22.643 E(BOND)=1509.061 E(ANGL)=1038.432 | | E(DIHE)=2845.183 E(IMPR)=217.720 E(VDW )=1168.054 E(ELEC)=-24186.848 | | E(HARM)=0.000 E(CDIH)=7.790 E(NCS )=0.000 E(NOE )=98.148 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.844 E(kin)=37.105 temperature=2.124 | | Etotal =122.389 grad(E)=0.336 E(BOND)=24.605 E(ANGL)=31.484 | | E(DIHE)=9.210 E(IMPR)=9.352 E(VDW )=48.770 E(ELEC)=99.950 | | E(HARM)=0.000 E(CDIH)=2.184 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 | ------------------------------------------------------------------------------- NBONDS: found 775287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13951.905 E(kin)=3476.943 temperature=199.053 | | Etotal =-17428.848 grad(E)=22.245 E(BOND)=1491.955 E(ANGL)=1061.173 | | E(DIHE)=2837.336 E(IMPR)=216.918 E(VDW )=1217.030 E(ELEC)=-24358.151 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=98.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13910.555 E(kin)=3504.357 temperature=200.623 | | Etotal =-17414.912 grad(E)=22.407 E(BOND)=1506.343 E(ANGL)=1030.076 | | E(DIHE)=2836.266 E(IMPR)=213.732 E(VDW )=1198.711 E(ELEC)=-24304.508 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=96.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.483 E(kin)=21.473 temperature=1.229 | | Etotal =38.011 grad(E)=0.213 E(BOND)=16.548 E(ANGL)=24.554 | | E(DIHE)=3.846 E(IMPR)=7.860 E(VDW )=17.696 E(ELEC)=39.105 | | E(HARM)=0.000 E(CDIH)=1.899 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13819.908 E(kin)=3510.666 temperature=200.984 | | Etotal =-17330.574 grad(E)=22.584 E(BOND)=1508.381 E(ANGL)=1036.343 | | E(DIHE)=2842.953 E(IMPR)=216.723 E(VDW )=1175.718 E(ELEC)=-24216.263 | | E(HARM)=0.000 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=97.644 | | 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 200 steps ----------------------- | E(kin)+E(total)=135.488 E(kin)=34.075 temperature=1.951 | | Etotal =118.180 grad(E)=0.326 E(BOND)=22.888 E(ANGL)=30.120 | | E(DIHE)=9.067 E(IMPR)=9.166 E(VDW )=45.149 E(ELEC)=102.326 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.01145 0.01600 -0.00478 ang. mom. [amu A/ps] : -5061.47647 206254.89250-100142.69259 kin. ener. [Kcal/mol] : 0.14348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14388.098 E(kin)=3014.676 temperature=172.589 | | Etotal =-17402.775 grad(E)=22.319 E(BOND)=1470.084 E(ANGL)=1098.176 | | E(DIHE)=2837.336 E(IMPR)=227.859 E(VDW )=1217.030 E(ELEC)=-24358.151 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=98.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14818.380 E(kin)=3095.418 temperature=177.211 | | Etotal =-17913.798 grad(E)=21.082 E(BOND)=1391.304 E(ANGL)=953.584 | | E(DIHE)=2833.604 E(IMPR)=204.561 E(VDW )=1211.509 E(ELEC)=-24607.911 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=93.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14646.125 E(kin)=3110.697 temperature=178.086 | | Etotal =-17756.822 grad(E)=21.366 E(BOND)=1418.066 E(ANGL)=956.646 | | E(DIHE)=2838.089 E(IMPR)=203.485 E(VDW )=1211.716 E(ELEC)=-24485.305 | | E(HARM)=0.000 E(CDIH)=7.789 E(NCS )=0.000 E(NOE )=92.691 | | 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)=139.709 E(kin)=33.908 temperature=1.941 | | Etotal =123.842 grad(E)=0.307 E(BOND)=30.365 E(ANGL)=26.106 | | E(DIHE)=4.858 E(IMPR)=9.798 E(VDW )=6.499 E(ELEC)=81.145 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=3.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14944.101 E(kin)=3030.601 temperature=173.500 | | Etotal =-17974.702 grad(E)=20.847 E(BOND)=1399.561 E(ANGL)=924.236 | | E(DIHE)=2846.427 E(IMPR)=196.337 E(VDW )=1297.529 E(ELEC)=-24744.804 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=99.234 | | 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)=-14901.604 E(kin)=3070.378 temperature=175.778 | | Etotal =-17971.982 grad(E)=20.899 E(BOND)=1394.767 E(ANGL)=931.834 | | E(DIHE)=2839.794 E(IMPR)=195.119 E(VDW )=1253.638 E(ELEC)=-24692.831 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=98.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.604 E(kin)=20.756 temperature=1.188 | | Etotal =34.673 grad(E)=0.166 E(BOND)=18.572 E(ANGL)=16.110 | | E(DIHE)=4.739 E(IMPR)=7.945 E(VDW )=20.001 E(ELEC)=35.006 | | E(HARM)=0.000 E(CDIH)=1.268 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)=-14773.865 E(kin)=3090.538 temperature=176.932 | | Etotal =-17864.402 grad(E)=21.133 E(BOND)=1406.417 E(ANGL)=944.240 | | E(DIHE)=2838.941 E(IMPR)=199.302 E(VDW )=1232.677 E(ELEC)=-24589.068 | | E(HARM)=0.000 E(CDIH)=7.376 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 100 steps ----------------------- | E(kin)+E(total)=163.657 E(kin)=34.593 temperature=1.980 | | Etotal =140.865 grad(E)=0.340 E(BOND)=27.734 E(ANGL)=24.989 | | E(DIHE)=4.874 E(IMPR)=9.852 E(VDW )=25.700 E(ELEC)=121.127 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=6.176 | | 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 777859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14984.131 E(kin)=3074.326 temperature=176.004 | | Etotal =-18058.457 grad(E)=20.641 E(BOND)=1399.653 E(ANGL)=908.417 | | E(DIHE)=2839.246 E(IMPR)=184.676 E(VDW )=1354.229 E(ELEC)=-24844.052 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=91.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14959.288 E(kin)=3062.814 temperature=175.344 | | Etotal =-18022.102 grad(E)=20.798 E(BOND)=1389.383 E(ANGL)=914.774 | | E(DIHE)=2845.631 E(IMPR)=193.684 E(VDW )=1351.552 E(ELEC)=-24818.273 | | E(HARM)=0.000 E(CDIH)=8.679 E(NCS )=0.000 E(NOE )=92.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.077 E(kin)=16.921 temperature=0.969 | | Etotal =27.311 grad(E)=0.100 E(BOND)=18.232 E(ANGL)=14.825 | | E(DIHE)=4.862 E(IMPR)=5.818 E(VDW )=12.893 E(ELEC)=32.808 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=5.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14835.672 E(kin)=3081.296 temperature=176.403 | | Etotal =-17916.969 grad(E)=21.021 E(BOND)=1400.739 E(ANGL)=934.418 | | E(DIHE)=2841.171 E(IMPR)=197.430 E(VDW )=1272.302 E(ELEC)=-24665.469 | | E(HARM)=0.000 E(CDIH)=7.810 E(NCS )=0.000 E(NOE )=94.630 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.183 E(kin)=32.620 temperature=1.867 | | Etotal =137.854 grad(E)=0.324 E(BOND)=26.231 E(ANGL)=26.124 | | E(DIHE)=5.802 E(IMPR)=9.111 E(VDW )=60.299 E(ELEC)=147.697 | | E(HARM)=0.000 E(CDIH)=1.861 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 | ------------------------------------------------------------------------------- NBONDS: found 780400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14973.452 E(kin)=3073.486 temperature=175.955 | | Etotal =-18046.938 grad(E)=20.714 E(BOND)=1395.951 E(ANGL)=940.998 | | E(DIHE)=2848.294 E(IMPR)=180.913 E(VDW )=1332.679 E(ELEC)=-24853.050 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=99.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14982.709 E(kin)=3055.663 temperature=174.935 | | Etotal =-18038.372 grad(E)=20.729 E(BOND)=1385.542 E(ANGL)=924.541 | | E(DIHE)=2844.631 E(IMPR)=194.639 E(VDW )=1320.824 E(ELEC)=-24812.906 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=97.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.213 E(kin)=17.214 temperature=0.986 | | Etotal =19.901 grad(E)=0.107 E(BOND)=14.207 E(ANGL)=13.802 | | E(DIHE)=2.502 E(IMPR)=6.016 E(VDW )=16.571 E(ELEC)=17.284 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=3.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14872.432 E(kin)=3074.888 temperature=176.036 | | Etotal =-17947.319 grad(E)=20.948 E(BOND)=1396.940 E(ANGL)=931.949 | | E(DIHE)=2842.036 E(IMPR)=196.732 E(VDW )=1284.432 E(ELEC)=-24702.328 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=95.345 | | 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 200 steps ----------------------- | E(kin)+E(total)=152.758 E(kin)=31.549 temperature=1.806 | | Etotal =130.826 grad(E)=0.313 E(BOND)=24.694 E(ANGL)=24.037 | | E(DIHE)=5.391 E(IMPR)=8.530 E(VDW )=56.895 E(ELEC)=143.218 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=5.673 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.05779 0.01118 -0.04399 ang. mom. [amu A/ps] : 185031.13711 224898.54382 26830.98013 kin. ener. [Kcal/mol] : 1.89090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15420.259 E(kin)=2595.053 temperature=148.565 | | Etotal =-18015.312 grad(E)=20.867 E(BOND)=1385.497 E(ANGL)=974.423 | | E(DIHE)=2848.294 E(IMPR)=189.568 E(VDW )=1332.679 E(ELEC)=-24853.050 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=99.960 | | 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 782640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15866.384 E(kin)=2631.882 temperature=150.674 | | Etotal =-18498.266 grad(E)=19.312 E(BOND)=1310.438 E(ANGL)=832.036 | | E(DIHE)=2838.611 E(IMPR)=171.035 E(VDW )=1301.557 E(ELEC)=-25064.814 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=103.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15682.492 E(kin)=2674.612 temperature=153.120 | | Etotal =-18357.104 grad(E)=19.829 E(BOND)=1311.256 E(ANGL)=858.224 | | E(DIHE)=2846.793 E(IMPR)=180.645 E(VDW )=1293.917 E(ELEC)=-24954.336 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=100.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.200 E(kin)=29.103 temperature=1.666 | | Etotal =124.761 grad(E)=0.307 E(BOND)=24.131 E(ANGL)=26.741 | | E(DIHE)=5.525 E(IMPR)=7.941 E(VDW )=16.633 E(ELEC)=73.936 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15931.151 E(kin)=2624.386 temperature=150.245 | | Etotal =-18555.537 grad(E)=19.558 E(BOND)=1311.901 E(ANGL)=832.359 | | E(DIHE)=2834.874 E(IMPR)=170.925 E(VDW )=1397.155 E(ELEC)=-25196.674 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=89.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15913.956 E(kin)=2628.254 temperature=150.466 | | Etotal =-18542.210 grad(E)=19.412 E(BOND)=1293.229 E(ANGL)=814.754 | | E(DIHE)=2835.023 E(IMPR)=175.948 E(VDW )=1361.062 E(ELEC)=-25123.192 | | E(HARM)=0.000 E(CDIH)=6.859 E(NCS )=0.000 E(NOE )=94.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.694 E(kin)=16.727 temperature=0.958 | | Etotal =30.499 grad(E)=0.139 E(BOND)=23.200 E(ANGL)=11.572 | | E(DIHE)=3.786 E(IMPR)=6.940 E(VDW )=35.598 E(ELEC)=58.386 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=8.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15798.224 E(kin)=2651.433 temperature=151.793 | | Etotal =-18449.657 grad(E)=19.620 E(BOND)=1302.243 E(ANGL)=836.489 | | E(DIHE)=2840.908 E(IMPR)=178.297 E(VDW )=1327.490 E(ELEC)=-25038.764 | | E(HARM)=0.000 E(CDIH)=6.481 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 100 steps ----------------------- | E(kin)+E(total)=154.382 E(kin)=33.176 temperature=1.899 | | Etotal =129.668 grad(E)=0.317 E(BOND)=25.328 E(ANGL)=29.948 | | E(DIHE)=7.554 E(IMPR)=7.819 E(VDW )=43.578 E(ELEC)=107.545 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=6.995 | | 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 785525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15983.604 E(kin)=2632.731 temperature=150.722 | | Etotal =-18616.335 grad(E)=19.390 E(BOND)=1306.735 E(ANGL)=805.341 | | E(DIHE)=2837.969 E(IMPR)=168.891 E(VDW )=1474.886 E(ELEC)=-25316.580 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=101.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15956.374 E(kin)=2626.941 temperature=150.391 | | Etotal =-18583.315 grad(E)=19.332 E(BOND)=1300.323 E(ANGL)=812.793 | | E(DIHE)=2834.045 E(IMPR)=170.053 E(VDW )=1445.631 E(ELEC)=-25250.893 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=98.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.433 E(kin)=11.982 temperature=0.686 | | Etotal =19.193 grad(E)=0.111 E(BOND)=23.823 E(ANGL)=15.004 | | E(DIHE)=3.334 E(IMPR)=6.547 E(VDW )=31.720 E(ELEC)=58.652 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=5.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15850.941 E(kin)=2643.269 temperature=151.326 | | Etotal =-18494.210 grad(E)=19.524 E(BOND)=1301.603 E(ANGL)=828.590 | | E(DIHE)=2838.620 E(IMPR)=175.549 E(VDW )=1366.870 E(ELEC)=-25109.474 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=97.632 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.654 E(kin)=30.248 temperature=1.732 | | Etotal =123.701 grad(E)=0.299 E(BOND)=24.853 E(ANGL)=28.244 | | E(DIHE)=7.226 E(IMPR)=8.375 E(VDW )=68.579 E(ELEC)=137.321 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=6.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16029.341 E(kin)=2621.318 temperature=150.069 | | Etotal =-18650.659 grad(E)=19.010 E(BOND)=1273.708 E(ANGL)=810.566 | | E(DIHE)=2819.522 E(IMPR)=174.929 E(VDW )=1447.472 E(ELEC)=-25280.491 | | E(HARM)=0.000 E(CDIH)=7.532 E(NCS )=0.000 E(NOE )=96.103 | | 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)=-16015.297 E(kin)=2624.878 temperature=150.273 | | Etotal =-18640.175 grad(E)=19.204 E(BOND)=1291.328 E(ANGL)=815.770 | | E(DIHE)=2831.685 E(IMPR)=170.954 E(VDW )=1483.449 E(ELEC)=-25334.002 | | E(HARM)=0.000 E(CDIH)=7.301 E(NCS )=0.000 E(NOE )=93.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.518 E(kin)=12.851 temperature=0.736 | | Etotal =14.736 grad(E)=0.143 E(BOND)=17.899 E(ANGL)=15.369 | | E(DIHE)=7.843 E(IMPR)=4.277 E(VDW )=31.172 E(ELEC)=38.192 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=4.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15892.030 E(kin)=2638.671 temperature=151.063 | | Etotal =-18530.701 grad(E)=19.444 E(BOND)=1299.034 E(ANGL)=825.385 | | E(DIHE)=2836.886 E(IMPR)=174.400 E(VDW )=1396.015 E(ELEC)=-25165.606 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=96.559 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.701 E(kin)=28.123 temperature=1.610 | | Etotal =124.602 grad(E)=0.302 E(BOND)=23.731 E(ANGL)=26.233 | | E(DIHE)=7.972 E(IMPR)=7.819 E(VDW )=79.489 E(ELEC)=154.790 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=6.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.01389 0.00203 0.00023 ang. mom. [amu A/ps] : 30899.23493 246481.13607 53367.56633 kin. ener. [Kcal/mol] : 0.06905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16412.587 E(kin)=2204.408 temperature=126.201 | | Etotal =-18616.995 grad(E)=19.185 E(BOND)=1273.708 E(ANGL)=839.511 | | E(DIHE)=2819.522 E(IMPR)=179.648 E(VDW )=1447.472 E(ELEC)=-25280.491 | | E(HARM)=0.000 E(CDIH)=7.532 E(NCS )=0.000 E(NOE )=96.103 | | 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 789583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16851.912 E(kin)=2190.993 temperature=125.433 | | Etotal =-19042.905 grad(E)=18.000 E(BOND)=1218.698 E(ANGL)=740.679 | | E(DIHE)=2819.650 E(IMPR)=156.336 E(VDW )=1511.101 E(ELEC)=-25597.209 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=100.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16673.185 E(kin)=2236.689 temperature=128.049 | | Etotal =-18909.873 grad(E)=18.240 E(BOND)=1233.251 E(ANGL)=755.557 | | E(DIHE)=2824.012 E(IMPR)=161.932 E(VDW )=1463.473 E(ELEC)=-25453.566 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=98.080 | | 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)=138.953 E(kin)=25.256 temperature=1.446 | | Etotal =123.251 grad(E)=0.329 E(BOND)=15.272 E(ANGL)=30.313 | | E(DIHE)=3.858 E(IMPR)=6.358 E(VDW )=30.261 E(ELEC)=109.387 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=2.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16948.476 E(kin)=2196.073 temperature=125.724 | | Etotal =-19144.549 grad(E)=17.656 E(BOND)=1210.081 E(ANGL)=724.538 | | E(DIHE)=2814.815 E(IMPR)=153.436 E(VDW )=1525.481 E(ELEC)=-25671.444 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=94.200 | | 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)=-16905.919 E(kin)=2195.026 temperature=125.664 | | Etotal =-19100.944 grad(E)=17.814 E(BOND)=1213.730 E(ANGL)=724.232 | | E(DIHE)=2821.979 E(IMPR)=157.085 E(VDW )=1523.171 E(ELEC)=-25640.228 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=92.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.110 E(kin)=12.193 temperature=0.698 | | Etotal =34.377 grad(E)=0.132 E(BOND)=11.949 E(ANGL)=12.569 | | E(DIHE)=4.543 E(IMPR)=6.371 E(VDW )=11.456 E(ELEC)=33.321 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=3.446 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16789.552 E(kin)=2215.857 temperature=126.857 | | Etotal =-19005.409 grad(E)=18.027 E(BOND)=1223.491 E(ANGL)=739.895 | | E(DIHE)=2822.996 E(IMPR)=159.509 E(VDW )=1493.322 E(ELEC)=-25546.897 | | E(HARM)=0.000 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=95.211 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.198 E(kin)=28.761 temperature=1.647 | | Etotal =131.580 grad(E)=0.329 E(BOND)=16.831 E(ANGL)=27.995 | | E(DIHE)=4.335 E(IMPR)=6.810 E(VDW )=37.609 E(ELEC)=123.485 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=4.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16968.104 E(kin)=2194.012 temperature=125.606 | | Etotal =-19162.116 grad(E)=17.500 E(BOND)=1189.614 E(ANGL)=742.282 | | E(DIHE)=2819.511 E(IMPR)=155.780 E(VDW )=1502.667 E(ELEC)=-25678.892 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=98.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16953.780 E(kin)=2185.602 temperature=125.125 | | Etotal =-19139.382 grad(E)=17.722 E(BOND)=1204.672 E(ANGL)=725.425 | | E(DIHE)=2817.627 E(IMPR)=156.948 E(VDW )=1526.749 E(ELEC)=-25672.932 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=95.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.870 E(kin)=10.996 temperature=0.630 | | Etotal =15.572 grad(E)=0.108 E(BOND)=15.327 E(ANGL)=11.253 | | E(DIHE)=3.713 E(IMPR)=5.986 E(VDW )=19.266 E(ELEC)=16.931 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16844.295 E(kin)=2205.772 temperature=126.279 | | Etotal =-19050.067 grad(E)=17.925 E(BOND)=1217.218 E(ANGL)=735.071 | | E(DIHE)=2821.206 E(IMPR)=158.655 E(VDW )=1504.465 E(ELEC)=-25588.909 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=95.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.933 E(kin)=28.199 temperature=1.614 | | Etotal =124.947 grad(E)=0.311 E(BOND)=18.597 E(ANGL)=24.723 | | E(DIHE)=4.851 E(IMPR)=6.657 E(VDW )=36.263 E(ELEC)=117.436 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16980.928 E(kin)=2200.485 temperature=125.977 | | Etotal =-19181.413 grad(E)=17.675 E(BOND)=1202.574 E(ANGL)=712.643 | | E(DIHE)=2831.136 E(IMPR)=147.255 E(VDW )=1569.522 E(ELEC)=-25749.410 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=98.526 | | 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)=-16969.812 E(kin)=2185.557 temperature=125.122 | | Etotal =-19155.370 grad(E)=17.710 E(BOND)=1207.759 E(ANGL)=725.578 | | E(DIHE)=2827.101 E(IMPR)=153.073 E(VDW )=1560.084 E(ELEC)=-25733.515 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=97.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.494 E(kin)=9.457 temperature=0.541 | | Etotal =11.451 grad(E)=0.079 E(BOND)=13.539 E(ANGL)=11.532 | | E(DIHE)=4.819 E(IMPR)=6.970 E(VDW )=21.010 E(ELEC)=31.906 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16875.674 E(kin)=2200.718 temperature=125.990 | | Etotal =-19076.392 grad(E)=17.872 E(BOND)=1214.853 E(ANGL)=732.698 | | E(DIHE)=2822.680 E(IMPR)=157.260 E(VDW )=1518.369 E(ELEC)=-25625.060 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=95.832 | | 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)=139.193 E(kin)=26.370 temperature=1.510 | | Etotal =117.561 grad(E)=0.288 E(BOND)=17.944 E(ANGL)=22.551 | | E(DIHE)=5.474 E(IMPR)=7.157 E(VDW )=40.947 E(ELEC)=120.494 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=4.196 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.00375 0.01399 0.00164 ang. mom. [amu A/ps] : 218742.55936 -818.90034 27576.95118 kin. ener. [Kcal/mol] : 0.07438 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17414.821 E(kin)=1743.740 temperature=99.828 | | Etotal =-19158.561 grad(E)=17.805 E(BOND)=1202.574 E(ANGL)=735.495 | | E(DIHE)=2831.136 E(IMPR)=147.255 E(VDW )=1569.522 E(ELEC)=-25749.410 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=98.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17839.389 E(kin)=1754.992 temperature=100.472 | | Etotal =-19594.381 grad(E)=16.140 E(BOND)=1104.520 E(ANGL)=635.989 | | E(DIHE)=2805.266 E(IMPR)=137.691 E(VDW )=1545.803 E(ELEC)=-25927.795 | | E(HARM)=0.000 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=94.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17692.816 E(kin)=1798.227 temperature=102.948 | | Etotal =-19491.042 grad(E)=16.444 E(BOND)=1123.865 E(ANGL)=652.868 | | E(DIHE)=2820.538 E(IMPR)=141.402 E(VDW )=1533.384 E(ELEC)=-25864.643 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=94.497 | | 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)=132.528 E(kin)=35.622 temperature=2.039 | | Etotal =106.987 grad(E)=0.356 E(BOND)=27.041 E(ANGL)=22.564 | | E(DIHE)=10.732 E(IMPR)=6.237 E(VDW )=18.674 E(ELEC)=53.572 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=4.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17900.367 E(kin)=1738.856 temperature=99.549 | | Etotal =-19639.223 grad(E)=16.050 E(BOND)=1112.221 E(ANGL)=625.261 | | E(DIHE)=2808.532 E(IMPR)=136.766 E(VDW )=1663.256 E(ELEC)=-26083.644 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=92.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17881.556 E(kin)=1753.692 temperature=100.398 | | Etotal =-19635.248 grad(E)=16.022 E(BOND)=1107.080 E(ANGL)=627.447 | | E(DIHE)=2810.412 E(IMPR)=131.923 E(VDW )=1625.562 E(ELEC)=-26037.066 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=93.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.263 E(kin)=16.476 temperature=0.943 | | Etotal =20.754 grad(E)=0.146 E(BOND)=12.954 E(ANGL)=9.637 | | E(DIHE)=2.640 E(IMPR)=5.183 E(VDW )=40.917 E(ELEC)=52.014 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17787.186 E(kin)=1775.959 temperature=101.673 | | Etotal =-19563.145 grad(E)=16.233 E(BOND)=1115.472 E(ANGL)=640.157 | | E(DIHE)=2815.475 E(IMPR)=136.662 E(VDW )=1579.473 E(ELEC)=-25950.854 | | E(HARM)=0.000 E(CDIH)=6.402 E(NCS )=0.000 E(NOE )=94.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.690 E(kin)=35.582 temperature=2.037 | | Etotal =105.533 grad(E)=0.344 E(BOND)=22.802 E(ANGL)=21.508 | | E(DIHE)=9.312 E(IMPR)=7.439 E(VDW )=55.997 E(ELEC)=101.094 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=5.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17932.634 E(kin)=1754.201 temperature=100.427 | | Etotal =-19686.835 grad(E)=15.836 E(BOND)=1081.662 E(ANGL)=635.130 | | E(DIHE)=2826.206 E(IMPR)=138.873 E(VDW )=1613.795 E(ELEC)=-26090.060 | | E(HARM)=0.000 E(CDIH)=7.679 E(NCS )=0.000 E(NOE )=99.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17916.046 E(kin)=1751.094 temperature=100.249 | | Etotal =-19667.140 grad(E)=15.926 E(BOND)=1108.012 E(ANGL)=619.358 | | E(DIHE)=2816.641 E(IMPR)=132.682 E(VDW )=1640.016 E(ELEC)=-26084.171 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=94.474 | | 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)=12.117 E(kin)=13.549 temperature=0.776 | | Etotal =16.919 grad(E)=0.098 E(BOND)=14.766 E(ANGL)=11.581 | | E(DIHE)=5.276 E(IMPR)=5.358 E(VDW )=16.432 E(ELEC)=11.899 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=2.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17830.139 E(kin)=1767.671 temperature=101.198 | | Etotal =-19597.810 grad(E)=16.130 E(BOND)=1112.986 E(ANGL)=633.224 | | E(DIHE)=2815.864 E(IMPR)=135.335 E(VDW )=1599.654 E(ELEC)=-25995.293 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=94.203 | | 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 150 steps ----------------------- | E(kin)+E(total)=125.117 E(kin)=32.290 temperature=1.849 | | Etotal =99.617 grad(E)=0.321 E(BOND)=20.777 E(ANGL)=21.195 | | E(DIHE)=8.209 E(IMPR)=7.070 E(VDW )=54.726 E(ELEC)=103.972 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=4.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17909.916 E(kin)=1751.237 temperature=100.257 | | Etotal =-19661.152 grad(E)=16.092 E(BOND)=1097.927 E(ANGL)=626.286 | | E(DIHE)=2815.770 E(IMPR)=137.747 E(VDW )=1610.272 E(ELEC)=-26049.261 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=95.481 | | 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)=-17912.511 E(kin)=1744.219 temperature=99.856 | | Etotal =-19656.730 grad(E)=15.960 E(BOND)=1101.438 E(ANGL)=623.275 | | E(DIHE)=2823.647 E(IMPR)=136.204 E(VDW )=1597.788 E(ELEC)=-26041.705 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=96.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.464 E(kin)=10.181 temperature=0.583 | | Etotal =9.227 grad(E)=0.087 E(BOND)=12.121 E(ANGL)=5.650 | | E(DIHE)=3.492 E(IMPR)=4.505 E(VDW )=17.139 E(ELEC)=21.394 | | E(HARM)=0.000 E(CDIH)=0.954 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 200 steps ----------------------------- | E(kin)+E(total)=-17850.732 E(kin)=1761.808 temperature=100.863 | | Etotal =-19612.540 grad(E)=16.088 E(BOND)=1110.099 E(ANGL)=630.737 | | E(DIHE)=2817.810 E(IMPR)=135.552 E(VDW )=1599.188 E(ELEC)=-26006.896 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=94.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.135 E(kin)=30.183 temperature=1.728 | | Etotal =90.083 grad(E)=0.291 E(BOND)=19.634 E(ANGL)=19.065 | | E(DIHE)=8.059 E(IMPR)=6.535 E(VDW )=48.170 E(ELEC)=92.876 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=4.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.00396 -0.00179 -0.00930 ang. mom. [amu A/ps] : -1743.28403-120347.79965 60175.08208 kin. ener. [Kcal/mol] : 0.03688 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18356.035 E(kin)=1305.117 temperature=74.717 | | Etotal =-19661.152 grad(E)=16.092 E(BOND)=1097.927 E(ANGL)=626.286 | | E(DIHE)=2815.770 E(IMPR)=137.747 E(VDW )=1610.272 E(ELEC)=-26049.261 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=95.481 | | 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 796901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18816.474 E(kin)=1339.457 temperature=76.683 | | Etotal =-20155.931 grad(E)=13.861 E(BOND)=998.776 E(ANGL)=523.053 | | E(DIHE)=2815.260 E(IMPR)=111.819 E(VDW )=1685.341 E(ELEC)=-26393.648 | | E(HARM)=0.000 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=95.019 | | 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)=-18638.588 E(kin)=1366.372 temperature=78.224 | | Etotal =-20004.960 grad(E)=14.413 E(BOND)=1022.021 E(ANGL)=547.539 | | E(DIHE)=2820.337 E(IMPR)=115.761 E(VDW )=1612.252 E(ELEC)=-26223.242 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=93.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.734 E(kin)=28.349 temperature=1.623 | | Etotal =115.250 grad(E)=0.420 E(BOND)=18.420 E(ANGL)=25.626 | | E(DIHE)=3.436 E(IMPR)=4.979 E(VDW )=37.101 E(ELEC)=108.317 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=3.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18883.079 E(kin)=1308.682 temperature=74.921 | | Etotal =-20191.761 grad(E)=13.709 E(BOND)=992.306 E(ANGL)=521.311 | | E(DIHE)=2812.360 E(IMPR)=112.598 E(VDW )=1721.247 E(ELEC)=-26442.900 | | E(HARM)=0.000 E(CDIH)=4.955 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18855.298 E(kin)=1317.263 temperature=75.413 | | Etotal =-20172.561 grad(E)=13.848 E(BOND)=1006.065 E(ANGL)=530.335 | | E(DIHE)=2816.430 E(IMPR)=107.006 E(VDW )=1733.328 E(ELEC)=-26460.973 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=90.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.483 E(kin)=14.111 temperature=0.808 | | Etotal =19.852 grad(E)=0.186 E(BOND)=17.134 E(ANGL)=9.470 | | E(DIHE)=2.501 E(IMPR)=4.444 E(VDW )=18.651 E(ELEC)=27.514 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=3.392 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18746.943 E(kin)=1341.818 temperature=76.818 | | Etotal =-20088.760 grad(E)=14.131 E(BOND)=1014.043 E(ANGL)=538.937 | | E(DIHE)=2818.384 E(IMPR)=111.383 E(VDW )=1672.790 E(ELEC)=-26342.108 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=92.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.687 E(kin)=33.231 temperature=1.902 | | Etotal =117.732 grad(E)=0.430 E(BOND)=19.496 E(ANGL)=21.147 | | E(DIHE)=3.584 E(IMPR)=6.437 E(VDW )=67.283 E(ELEC)=142.737 | | E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18874.344 E(kin)=1310.423 temperature=75.021 | | Etotal =-20184.767 grad(E)=13.916 E(BOND)=977.004 E(ANGL)=513.592 | | E(DIHE)=2811.306 E(IMPR)=113.443 E(VDW )=1692.666 E(ELEC)=-26390.116 | | E(HARM)=0.000 E(CDIH)=5.401 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)=-18882.408 E(kin)=1309.281 temperature=74.956 | | Etotal =-20191.689 grad(E)=13.763 E(BOND)=993.853 E(ANGL)=517.912 | | E(DIHE)=2816.465 E(IMPR)=108.124 E(VDW )=1688.975 E(ELEC)=-26413.762 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=91.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.801 E(kin)=7.281 temperature=0.417 | | Etotal =8.738 grad(E)=0.101 E(BOND)=14.620 E(ANGL)=8.197 | | E(DIHE)=2.811 E(IMPR)=5.187 E(VDW )=10.731 E(ELEC)=20.004 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=3.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18792.098 E(kin)=1330.972 temperature=76.197 | | Etotal =-20123.070 grad(E)=14.008 E(BOND)=1007.313 E(ANGL)=531.929 | | E(DIHE)=2817.744 E(IMPR)=110.297 E(VDW )=1678.185 E(ELEC)=-26365.993 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=92.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.039 E(kin)=31.450 temperature=1.801 | | Etotal =107.798 grad(E)=0.396 E(BOND)=20.377 E(ANGL)=20.463 | | E(DIHE)=3.466 E(IMPR)=6.241 E(VDW )=55.809 E(ELEC)=121.889 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=3.520 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 799765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18854.080 E(kin)=1304.298 temperature=74.670 | | Etotal =-20158.378 grad(E)=14.045 E(BOND)=993.091 E(ANGL)=536.533 | | E(DIHE)=2811.333 E(IMPR)=108.415 E(VDW )=1647.274 E(ELEC)=-26358.490 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=96.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18860.480 E(kin)=1307.558 temperature=74.857 | | Etotal =-20168.038 grad(E)=13.820 E(BOND)=995.173 E(ANGL)=529.119 | | E(DIHE)=2815.209 E(IMPR)=111.752 E(VDW )=1672.808 E(ELEC)=-26391.997 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=93.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.363 E(kin)=9.073 temperature=0.519 | | Etotal =12.539 grad(E)=0.150 E(BOND)=13.596 E(ANGL)=8.877 | | E(DIHE)=4.145 E(IMPR)=3.865 E(VDW )=20.908 E(ELEC)=21.731 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18809.193 E(kin)=1325.119 temperature=75.862 | | Etotal =-20134.312 grad(E)=13.961 E(BOND)=1004.278 E(ANGL)=531.226 | | E(DIHE)=2817.110 E(IMPR)=110.661 E(VDW )=1676.841 E(ELEC)=-26372.494 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=92.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.749 E(kin)=29.415 temperature=1.684 | | Etotal =95.570 grad(E)=0.360 E(BOND)=19.628 E(ANGL)=18.310 | | E(DIHE)=3.809 E(IMPR)=5.775 E(VDW )=49.504 E(ELEC)=106.712 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=3.523 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00846 0.01043 0.00480 ang. mom. [amu A/ps] : -45762.59752 13927.69810 12183.73337 kin. ener. [Kcal/mol] : 0.07123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19280.065 E(kin)=878.313 temperature=50.283 | | Etotal =-20158.378 grad(E)=14.045 E(BOND)=993.091 E(ANGL)=536.533 | | E(DIHE)=2811.333 E(IMPR)=108.415 E(VDW )=1647.274 E(ELEC)=-26358.490 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=96.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19752.354 E(kin)=895.516 temperature=51.268 | | Etotal =-20647.870 grad(E)=11.505 E(BOND)=880.584 E(ANGL)=436.505 | | E(DIHE)=2806.944 E(IMPR)=94.427 E(VDW )=1714.190 E(ELEC)=-26675.479 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=87.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19582.236 E(kin)=930.995 temperature=53.299 | | Etotal =-20513.231 grad(E)=11.979 E(BOND)=914.893 E(ANGL)=458.144 | | E(DIHE)=2813.962 E(IMPR)=94.001 E(VDW )=1661.257 E(ELEC)=-26552.218 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=91.582 | | 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 50 steps ----------------------- | E(kin)+E(total)=143.023 E(kin)=33.264 temperature=1.904 | | Etotal =116.798 grad(E)=0.548 E(BOND)=20.104 E(ANGL)=22.884 | | E(DIHE)=4.080 E(IMPR)=3.686 E(VDW )=46.351 E(ELEC)=118.405 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=2.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19819.810 E(kin)=890.600 temperature=50.986 | | Etotal =-20710.409 grad(E)=10.968 E(BOND)=882.110 E(ANGL)=417.876 | | E(DIHE)=2807.320 E(IMPR)=87.218 E(VDW )=1771.065 E(ELEC)=-26769.602 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=89.107 | | 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)=-19792.152 E(kin)=881.048 temperature=50.440 | | Etotal =-20673.200 grad(E)=11.335 E(BOND)=895.220 E(ANGL)=427.771 | | E(DIHE)=2810.599 E(IMPR)=88.651 E(VDW )=1745.930 E(ELEC)=-26737.659 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=91.507 | | 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)=16.688 E(kin)=10.600 temperature=0.607 | | Etotal =18.537 grad(E)=0.227 E(BOND)=9.202 E(ANGL)=10.273 | | E(DIHE)=2.421 E(IMPR)=3.250 E(VDW )=23.427 E(ELEC)=31.150 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=3.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19687.194 E(kin)=906.022 temperature=51.869 | | Etotal =-20593.216 grad(E)=11.657 E(BOND)=905.057 E(ANGL)=442.958 | | E(DIHE)=2812.281 E(IMPR)=91.326 E(VDW )=1703.593 E(ELEC)=-26644.938 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=91.544 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.230 E(kin)=35.115 temperature=2.010 | | Etotal =115.716 grad(E)=0.529 E(BOND)=18.471 E(ANGL)=23.351 | | E(DIHE)=3.753 E(IMPR)=4.385 E(VDW )=56.045 E(ELEC)=126.854 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=3.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19818.131 E(kin)=876.406 temperature=50.174 | | Etotal =-20694.537 grad(E)=11.238 E(BOND)=873.597 E(ANGL)=442.643 | | E(DIHE)=2810.906 E(IMPR)=88.834 E(VDW )=1735.514 E(ELEC)=-26739.431 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=89.513 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19825.991 E(kin)=873.031 temperature=49.981 | | Etotal =-20699.022 grad(E)=11.240 E(BOND)=891.209 E(ANGL)=431.598 | | E(DIHE)=2811.576 E(IMPR)=86.607 E(VDW )=1738.284 E(ELEC)=-26751.535 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=88.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.990 E(kin)=8.746 temperature=0.501 | | Etotal =9.855 grad(E)=0.181 E(BOND)=9.649 E(ANGL)=7.195 | | E(DIHE)=1.932 E(IMPR)=4.397 E(VDW )=12.197 E(ELEC)=16.491 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=2.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19733.460 E(kin)=895.025 temperature=51.240 | | Etotal =-20628.484 grad(E)=11.518 E(BOND)=900.441 E(ANGL)=439.171 | | E(DIHE)=2812.046 E(IMPR)=89.753 E(VDW )=1715.157 E(ELEC)=-26680.471 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=90.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.168 E(kin)=33.007 temperature=1.890 | | Etotal =106.990 grad(E)=0.486 E(BOND)=17.352 E(ANGL)=20.234 | | E(DIHE)=3.278 E(IMPR)=4.921 E(VDW )=49.102 E(ELEC)=115.515 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=3.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19795.235 E(kin)=855.592 temperature=48.982 | | Etotal =-20650.826 grad(E)=11.665 E(BOND)=894.141 E(ANGL)=442.542 | | E(DIHE)=2808.203 E(IMPR)=90.890 E(VDW )=1722.841 E(ELEC)=-26706.666 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=92.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19807.626 E(kin)=870.507 temperature=49.836 | | Etotal =-20678.133 grad(E)=11.308 E(BOND)=891.444 E(ANGL)=430.095 | | E(DIHE)=2813.478 E(IMPR)=86.973 E(VDW )=1725.154 E(ELEC)=-26722.944 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=92.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.492 E(kin)=7.320 temperature=0.419 | | Etotal =10.669 grad(E)=0.134 E(BOND)=10.377 E(ANGL)=6.487 | | E(DIHE)=2.494 E(IMPR)=2.766 E(VDW )=4.582 E(ELEC)=14.597 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=2.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19752.001 E(kin)=888.895 temperature=50.889 | | Etotal =-20640.897 grad(E)=11.466 E(BOND)=898.191 E(ANGL)=436.902 | | E(DIHE)=2812.404 E(IMPR)=89.058 E(VDW )=1717.656 E(ELEC)=-26691.089 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=90.987 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.277 E(kin)=30.711 temperature=1.758 | | Etotal =95.267 grad(E)=0.436 E(BOND)=16.368 E(ANGL)=18.249 | | E(DIHE)=3.162 E(IMPR)=4.639 E(VDW )=42.805 E(ELEC)=101.977 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=3.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : -0.00127 0.00375 0.01678 ang. mom. [amu A/ps] : -4753.85882 -22159.33267 -14844.77227 kin. ener. [Kcal/mol] : 0.10409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20211.473 E(kin)=439.354 temperature=25.153 | | Etotal =-20650.826 grad(E)=11.665 E(BOND)=894.141 E(ANGL)=442.542 | | E(DIHE)=2808.203 E(IMPR)=90.890 E(VDW )=1722.841 E(ELEC)=-26706.666 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=92.982 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20690.711 E(kin)=453.348 temperature=25.954 | | Etotal =-21144.059 grad(E)=8.141 E(BOND)=784.301 E(ANGL)=341.425 | | E(DIHE)=2802.167 E(IMPR)=66.661 E(VDW )=1757.197 E(ELEC)=-26989.181 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=89.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20519.964 E(kin)=495.010 temperature=28.339 | | Etotal =-21014.974 grad(E)=8.776 E(BOND)=805.157 E(ANGL)=353.145 | | E(DIHE)=2806.745 E(IMPR)=71.478 E(VDW )=1723.248 E(ELEC)=-26868.174 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=89.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.202 E(kin)=34.210 temperature=1.958 | | Etotal =117.785 grad(E)=0.753 E(BOND)=18.970 E(ANGL)=21.479 | | E(DIHE)=3.268 E(IMPR)=4.287 E(VDW )=16.099 E(ELEC)=86.400 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=1.682 | | 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 802660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20755.371 E(kin)=443.738 temperature=25.404 | | Etotal =-21199.108 grad(E)=7.626 E(BOND)=781.596 E(ANGL)=322.514 | | E(DIHE)=2802.229 E(IMPR)=64.959 E(VDW )=1832.162 E(ELEC)=-27095.822 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=90.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20732.415 E(kin)=444.135 temperature=25.427 | | Etotal =-21176.550 grad(E)=7.888 E(BOND)=788.663 E(ANGL)=334.959 | | E(DIHE)=2803.963 E(IMPR)=65.013 E(VDW )=1799.827 E(ELEC)=-27061.542 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=88.789 | | 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)=17.838 E(kin)=8.942 temperature=0.512 | | Etotal =16.678 grad(E)=0.249 E(BOND)=8.082 E(ANGL)=6.763 | | E(DIHE)=1.360 E(IMPR)=1.884 E(VDW )=19.614 E(ELEC)=29.981 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=1.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20626.190 E(kin)=469.573 temperature=26.883 | | Etotal =-21095.762 grad(E)=8.332 E(BOND)=796.910 E(ANGL)=344.052 | | E(DIHE)=2805.354 E(IMPR)=68.246 E(VDW )=1761.538 E(ELEC)=-26964.858 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=89.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.273 E(kin)=35.668 temperature=2.042 | | Etotal =116.629 grad(E)=0.715 E(BOND)=16.751 E(ANGL)=18.337 | | E(DIHE)=2.864 E(IMPR)=4.627 E(VDW )=42.285 E(ELEC)=116.318 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=1.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20750.062 E(kin)=438.368 temperature=25.096 | | Etotal =-21188.430 grad(E)=7.798 E(BOND)=781.850 E(ANGL)=330.894 | | E(DIHE)=2801.382 E(IMPR)=65.378 E(VDW )=1819.965 E(ELEC)=-27079.913 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=88.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20757.865 E(kin)=436.004 temperature=24.961 | | Etotal =-21193.869 grad(E)=7.785 E(BOND)=784.651 E(ANGL)=329.263 | | E(DIHE)=2800.797 E(IMPR)=66.106 E(VDW )=1829.842 E(ELEC)=-27098.225 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=89.837 | | 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)=2.978 E(kin)=5.572 temperature=0.319 | | Etotal =6.617 grad(E)=0.125 E(BOND)=5.143 E(ANGL)=5.332 | | E(DIHE)=1.553 E(IMPR)=2.298 E(VDW )=4.664 E(ELEC)=8.388 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=1.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20670.081 E(kin)=458.383 temperature=26.242 | | Etotal =-21128.464 grad(E)=8.149 E(BOND)=792.824 E(ANGL)=339.122 | | E(DIHE)=2803.835 E(IMPR)=67.533 E(VDW )=1784.306 E(ELEC)=-27009.314 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=89.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.060 E(kin)=33.300 temperature=1.906 | | Etotal =105.933 grad(E)=0.642 E(BOND)=15.142 E(ANGL)=16.800 | | E(DIHE)=3.299 E(IMPR)=4.129 E(VDW )=47.287 E(ELEC)=114.000 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=1.782 | | 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 805046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20717.901 E(kin)=426.218 temperature=24.401 | | Etotal =-21144.119 grad(E)=8.129 E(BOND)=787.766 E(ANGL)=341.195 | | E(DIHE)=2802.988 E(IMPR)=67.899 E(VDW )=1777.975 E(ELEC)=-27017.121 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=90.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20736.822 E(kin)=432.602 temperature=24.766 | | Etotal =-21169.424 grad(E)=7.878 E(BOND)=786.896 E(ANGL)=334.257 | | E(DIHE)=2804.417 E(IMPR)=66.932 E(VDW )=1787.978 E(ELEC)=-27041.906 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=87.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.651 E(kin)=4.407 temperature=0.252 | | Etotal =10.847 grad(E)=0.106 E(BOND)=4.791 E(ANGL)=4.093 | | E(DIHE)=1.768 E(IMPR)=2.359 E(VDW )=21.016 E(ELEC)=27.540 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=1.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20686.767 E(kin)=451.938 temperature=25.873 | | Etotal =-21138.704 grad(E)=8.082 E(BOND)=791.342 E(ANGL)=337.906 | | E(DIHE)=2803.980 E(IMPR)=67.382 E(VDW )=1785.224 E(ELEC)=-27017.462 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=88.976 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.401 E(kin)=31.002 temperature=1.775 | | Etotal =93.596 grad(E)=0.571 E(BOND)=13.575 E(ANGL)=14.843 | | E(DIHE)=3.002 E(IMPR)=3.775 E(VDW )=42.308 E(ELEC)=100.676 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=1.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16951 1.87646 36.48240 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21144.119 grad(E)=8.129 E(BOND)=787.766 E(ANGL)=341.195 | | E(DIHE)=2802.988 E(IMPR)=67.899 E(VDW )=1777.975 E(ELEC)=-27017.121 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=90.275 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21152.128 grad(E)=7.890 E(BOND)=784.013 E(ANGL)=337.744 | | E(DIHE)=2803.004 E(IMPR)=67.273 E(VDW )=1777.817 E(ELEC)=-27017.119 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=90.271 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21213.383 grad(E)=5.859 E(BOND)=754.486 E(ANGL)=311.916 | | E(DIHE)=2803.184 E(IMPR)=62.829 E(VDW )=1776.475 E(ELEC)=-27017.106 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=90.238 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21281.476 grad(E)=4.239 E(BOND)=713.315 E(ANGL)=288.962 | | E(DIHE)=2803.990 E(IMPR)=61.417 E(VDW )=1773.631 E(ELEC)=-27017.092 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=90.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21308.255 grad(E)=5.841 E(BOND)=691.938 E(ANGL)=281.179 | | E(DIHE)=2803.969 E(IMPR)=68.634 E(VDW )=1770.468 E(ELEC)=-27018.660 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=89.993 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21310.587 grad(E)=4.457 E(BOND)=695.021 E(ANGL)=282.462 | | E(DIHE)=2803.956 E(IMPR)=60.936 E(VDW )=1771.133 E(ELEC)=-27018.314 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=90.032 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21343.695 grad(E)=2.495 E(BOND)=684.656 E(ANGL)=273.534 | | E(DIHE)=2803.733 E(IMPR)=53.221 E(VDW )=1767.934 E(ELEC)=-27020.923 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=89.781 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21344.332 grad(E)=2.803 E(BOND)=684.892 E(ANGL)=272.917 | | E(DIHE)=2803.713 E(IMPR)=53.866 E(VDW )=1767.465 E(ELEC)=-27021.340 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=89.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21356.929 grad(E)=2.712 E(BOND)=683.212 E(ANGL)=268.987 | | E(DIHE)=2803.515 E(IMPR)=52.448 E(VDW )=1765.996 E(ELEC)=-27024.727 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=89.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21356.970 grad(E)=2.562 E(BOND)=683.200 E(ANGL)=269.126 | | E(DIHE)=2803.522 E(IMPR)=51.992 E(VDW )=1766.071 E(ELEC)=-27024.546 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=89.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21369.956 grad(E)=2.309 E(BOND)=680.982 E(ANGL)=265.460 | | E(DIHE)=2803.531 E(IMPR)=51.901 E(VDW )=1764.492 E(ELEC)=-27029.493 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=89.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21370.681 grad(E)=2.900 E(BOND)=681.027 E(ANGL)=264.768 | | E(DIHE)=2803.545 E(IMPR)=53.849 E(VDW )=1764.054 E(ELEC)=-27030.970 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=89.241 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21387.196 grad(E)=2.073 E(BOND)=681.079 E(ANGL)=261.688 | | E(DIHE)=2803.698 E(IMPR)=50.712 E(VDW )=1761.764 E(ELEC)=-27038.841 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=88.948 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21387.917 grad(E)=2.497 E(BOND)=682.017 E(ANGL)=261.454 | | E(DIHE)=2803.756 E(IMPR)=51.841 E(VDW )=1761.244 E(ELEC)=-27040.859 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=88.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21399.103 grad(E)=2.712 E(BOND)=682.221 E(ANGL)=258.953 | | E(DIHE)=2803.808 E(IMPR)=52.787 E(VDW )=1759.031 E(ELEC)=-27048.548 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=88.662 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21399.280 grad(E)=2.396 E(BOND)=681.923 E(ANGL)=259.057 | | E(DIHE)=2803.795 E(IMPR)=51.759 E(VDW )=1759.252 E(ELEC)=-27047.700 | | E(HARM)=0.000 E(CDIH)=3.950 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21413.492 grad(E)=1.759 E(BOND)=681.740 E(ANGL)=256.602 | | E(DIHE)=2803.527 E(IMPR)=49.679 E(VDW )=1757.512 E(ELEC)=-27055.146 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=88.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21415.581 grad(E)=2.392 E(BOND)=683.497 E(ANGL)=256.326 | | E(DIHE)=2803.417 E(IMPR)=51.118 E(VDW )=1756.714 E(ELEC)=-27059.276 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=88.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21434.118 grad(E)=2.221 E(BOND)=683.164 E(ANGL)=255.048 | | E(DIHE)=2803.481 E(IMPR)=50.798 E(VDW )=1754.793 E(ELEC)=-27073.365 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=88.311 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21434.493 grad(E)=2.556 E(BOND)=683.946 E(ANGL)=255.480 | | E(DIHE)=2803.506 E(IMPR)=51.754 E(VDW )=1754.585 E(ELEC)=-27075.665 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=88.296 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21435.766 grad(E)=5.382 E(BOND)=688.222 E(ANGL)=256.426 | | E(DIHE)=2803.293 E(IMPR)=64.157 E(VDW )=1753.644 E(ELEC)=-27093.134 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=88.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21444.280 grad(E)=2.497 E(BOND)=684.483 E(ANGL)=255.186 | | E(DIHE)=2803.365 E(IMPR)=51.799 E(VDW )=1753.881 E(ELEC)=-27084.724 | | E(HARM)=0.000 E(CDIH)=3.505 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21455.177 grad(E)=1.544 E(BOND)=685.288 E(ANGL)=253.799 | | E(DIHE)=2803.283 E(IMPR)=50.522 E(VDW )=1753.490 E(ELEC)=-27093.216 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=88.146 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21455.486 grad(E)=1.783 E(BOND)=686.044 E(ANGL)=253.805 | | E(DIHE)=2803.275 E(IMPR)=51.164 E(VDW )=1753.470 E(ELEC)=-27094.903 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=88.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21462.002 grad(E)=1.641 E(BOND)=685.622 E(ANGL)=252.410 | | E(DIHE)=2803.267 E(IMPR)=50.710 E(VDW )=1753.544 E(ELEC)=-27099.026 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=88.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21462.135 grad(E)=1.888 E(BOND)=685.769 E(ANGL)=252.313 | | E(DIHE)=2803.272 E(IMPR)=51.194 E(VDW )=1753.576 E(ELEC)=-27099.703 | | E(HARM)=0.000 E(CDIH)=3.385 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21467.760 grad(E)=2.190 E(BOND)=684.960 E(ANGL)=251.218 | | E(DIHE)=2802.964 E(IMPR)=52.207 E(VDW )=1754.123 E(ELEC)=-27104.377 | | E(HARM)=0.000 E(CDIH)=3.184 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21467.897 grad(E)=1.881 E(BOND)=684.918 E(ANGL)=251.271 | | E(DIHE)=2803.002 E(IMPR)=51.452 E(VDW )=1754.032 E(ELEC)=-27103.755 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=87.974 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21476.334 grad(E)=1.263 E(BOND)=683.158 E(ANGL)=250.697 | | E(DIHE)=2802.655 E(IMPR)=49.886 E(VDW )=1754.814 E(ELEC)=-27108.541 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=87.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21478.817 grad(E)=1.698 E(BOND)=683.131 E(ANGL)=251.350 | | E(DIHE)=2802.400 E(IMPR)=50.571 E(VDW )=1755.744 E(ELEC)=-27112.895 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=87.752 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21488.187 grad(E)=1.373 E(BOND)=681.993 E(ANGL)=250.715 | | E(DIHE)=2802.632 E(IMPR)=49.835 E(VDW )=1757.838 E(ELEC)=-27122.099 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=87.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21488.213 grad(E)=1.446 E(BOND)=682.130 E(ANGL)=250.777 | | E(DIHE)=2802.649 E(IMPR)=49.958 E(VDW )=1757.974 E(ELEC)=-27122.608 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=87.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21491.671 grad(E)=2.459 E(BOND)=682.013 E(ANGL)=249.766 | | E(DIHE)=2802.411 E(IMPR)=52.626 E(VDW )=1759.552 E(ELEC)=-27128.494 | | E(HARM)=0.000 E(CDIH)=3.152 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21492.777 grad(E)=1.578 E(BOND)=681.578 E(ANGL)=249.806 | | E(DIHE)=2802.481 E(IMPR)=50.344 E(VDW )=1758.985 E(ELEC)=-27126.555 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=87.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21497.697 grad(E)=1.386 E(BOND)=681.013 E(ANGL)=248.881 | | E(DIHE)=2802.274 E(IMPR)=49.960 E(VDW )=1759.897 E(ELEC)=-27130.087 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=87.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21497.727 grad(E)=1.497 E(BOND)=681.048 E(ANGL)=248.862 | | E(DIHE)=2802.259 E(IMPR)=50.156 E(VDW )=1759.983 E(ELEC)=-27130.386 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=87.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21503.441 grad(E)=1.378 E(BOND)=680.507 E(ANGL)=247.757 | | E(DIHE)=2802.112 E(IMPR)=50.141 E(VDW )=1760.839 E(ELEC)=-27135.287 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=87.429 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21503.945 grad(E)=1.831 E(BOND)=680.718 E(ANGL)=247.637 | | E(DIHE)=2802.063 E(IMPR)=51.073 E(VDW )=1761.237 E(ELEC)=-27137.232 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=87.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21508.684 grad(E)=1.878 E(BOND)=682.425 E(ANGL)=247.810 | | E(DIHE)=2802.071 E(IMPR)=51.495 E(VDW )=1762.696 E(ELEC)=-27146.114 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=87.628 | | 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= 0.0000 ----------------------- | Etotal =-21508.968 grad(E)=1.476 E(BOND)=681.874 E(ANGL)=247.630 | | E(DIHE)=2802.064 E(IMPR)=50.642 E(VDW )=1762.383 E(ELEC)=-27144.411 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=87.595 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21513.677 grad(E)=1.150 E(BOND)=682.385 E(ANGL)=247.626 | | E(DIHE)=2802.010 E(IMPR)=50.036 E(VDW )=1763.207 E(ELEC)=-27149.813 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=87.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21514.864 grad(E)=1.705 E(BOND)=683.538 E(ANGL)=248.099 | | E(DIHE)=2801.981 E(IMPR)=50.836 E(VDW )=1763.970 E(ELEC)=-27154.198 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=87.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21517.672 grad(E)=2.340 E(BOND)=685.708 E(ANGL)=248.975 | | E(DIHE)=2801.669 E(IMPR)=51.799 E(VDW )=1765.956 E(ELEC)=-27162.646 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=87.653 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21518.733 grad(E)=1.421 E(BOND)=684.613 E(ANGL)=248.469 | | E(DIHE)=2801.770 E(IMPR)=50.064 E(VDW )=1765.225 E(ELEC)=-27159.749 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=87.643 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21522.783 grad(E)=0.954 E(BOND)=684.183 E(ANGL)=247.768 | | E(DIHE)=2801.587 E(IMPR)=49.288 E(VDW )=1766.137 E(ELEC)=-27162.563 | | E(HARM)=0.000 E(CDIH)=3.175 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= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-21524.128 grad(E)=1.275 E(BOND)=684.614 E(ANGL)=247.610 | | E(DIHE)=2801.422 E(IMPR)=49.655 E(VDW )=1767.141 E(ELEC)=-27165.358 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=87.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21528.889 grad(E)=1.116 E(BOND)=684.659 E(ANGL)=246.454 | | E(DIHE)=2801.267 E(IMPR)=49.253 E(VDW )=1768.964 E(ELEC)=-27170.243 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=87.597 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21528.937 grad(E)=1.231 E(BOND)=684.803 E(ANGL)=246.409 | | E(DIHE)=2801.252 E(IMPR)=49.440 E(VDW )=1769.181 E(ELEC)=-27170.780 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=87.592 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21531.840 grad(E)=1.987 E(BOND)=685.615 E(ANGL)=246.163 | | E(DIHE)=2801.168 E(IMPR)=50.645 E(VDW )=1771.418 E(ELEC)=-27177.364 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=87.374 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21532.252 grad(E)=1.434 E(BOND)=685.159 E(ANGL)=246.062 | | E(DIHE)=2801.186 E(IMPR)=49.618 E(VDW )=1770.806 E(ELEC)=-27175.651 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=87.429 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21535.878 grad(E)=1.121 E(BOND)=685.641 E(ANGL)=246.094 | | E(DIHE)=2800.952 E(IMPR)=49.207 E(VDW )=1772.587 E(ELEC)=-27180.672 | | E(HARM)=0.000 E(CDIH)=3.123 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21535.910 grad(E)=1.227 E(BOND)=685.762 E(ANGL)=246.147 | | E(DIHE)=2800.929 E(IMPR)=49.371 E(VDW )=1772.780 E(ELEC)=-27181.188 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=87.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21539.820 grad(E)=0.821 E(BOND)=684.968 E(ANGL)=246.060 | | E(DIHE)=2800.663 E(IMPR)=48.550 E(VDW )=1774.279 E(ELEC)=-27184.442 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=86.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21540.889 grad(E)=1.101 E(BOND)=685.089 E(ANGL)=246.511 | | E(DIHE)=2800.451 E(IMPR)=48.657 E(VDW )=1775.665 E(ELEC)=-27187.242 | | E(HARM)=0.000 E(CDIH)=3.237 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= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21543.639 grad(E)=1.596 E(BOND)=683.882 E(ANGL)=246.279 | | E(DIHE)=2800.040 E(IMPR)=49.132 E(VDW )=1778.284 E(ELEC)=-27190.959 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=86.484 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21543.940 grad(E)=1.185 E(BOND)=683.926 E(ANGL)=246.189 | | E(DIHE)=2800.132 E(IMPR)=48.487 E(VDW )=1777.634 E(ELEC)=-27190.072 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=86.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21545.408 grad(E)=1.783 E(BOND)=683.625 E(ANGL)=246.315 | | E(DIHE)=2799.985 E(IMPR)=48.914 E(VDW )=1779.900 E(ELEC)=-27193.685 | | E(HARM)=0.000 E(CDIH)=3.112 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21545.949 grad(E)=1.102 E(BOND)=683.537 E(ANGL)=246.156 | | E(DIHE)=2800.032 E(IMPR)=48.063 E(VDW )=1779.107 E(ELEC)=-27192.452 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=86.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21548.212 grad(E)=0.759 E(BOND)=683.552 E(ANGL)=246.330 | | E(DIHE)=2800.025 E(IMPR)=47.418 E(VDW )=1780.453 E(ELEC)=-27195.501 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=86.442 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21548.447 grad(E)=0.979 E(BOND)=683.733 E(ANGL)=246.528 | | E(DIHE)=2800.026 E(IMPR)=47.574 E(VDW )=1781.065 E(ELEC)=-27196.849 | | E(HARM)=0.000 E(CDIH)=3.041 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21550.859 grad(E)=0.912 E(BOND)=684.197 E(ANGL)=246.721 | | E(DIHE)=2799.830 E(IMPR)=47.488 E(VDW )=1782.649 E(ELEC)=-27201.234 | | E(HARM)=0.000 E(CDIH)=3.045 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21550.979 grad(E)=1.134 E(BOND)=684.464 E(ANGL)=246.875 | | E(DIHE)=2799.779 E(IMPR)=47.753 E(VDW )=1783.102 E(ELEC)=-27202.450 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=86.450 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21553.521 grad(E)=1.002 E(BOND)=685.118 E(ANGL)=246.909 | | E(DIHE)=2799.467 E(IMPR)=47.479 E(VDW )=1785.295 E(ELEC)=-27207.386 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=86.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21553.521 grad(E)=1.006 E(BOND)=685.123 E(ANGL)=246.910 | | E(DIHE)=2799.466 E(IMPR)=47.484 E(VDW )=1785.305 E(ELEC)=-27207.408 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=86.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.110 grad(E)=0.818 E(BOND)=684.882 E(ANGL)=246.157 | | E(DIHE)=2799.386 E(IMPR)=47.282 E(VDW )=1787.145 E(ELEC)=-27210.550 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=86.438 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21556.343 grad(E)=1.074 E(BOND)=685.045 E(ANGL)=246.032 | | E(DIHE)=2799.359 E(IMPR)=47.529 E(VDW )=1787.911 E(ELEC)=-27211.813 | | E(HARM)=0.000 E(CDIH)=3.160 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21557.049 grad(E)=1.839 E(BOND)=685.946 E(ANGL)=245.591 | | E(DIHE)=2799.251 E(IMPR)=49.132 E(VDW )=1790.709 E(ELEC)=-27217.254 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=86.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21557.956 grad(E)=0.946 E(BOND)=685.381 E(ANGL)=245.675 | | E(DIHE)=2799.293 E(IMPR)=47.555 E(VDW )=1789.488 E(ELEC)=-27214.925 | | E(HARM)=0.000 E(CDIH)=3.132 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21559.882 grad(E)=0.669 E(BOND)=685.691 E(ANGL)=245.502 | | E(DIHE)=2799.252 E(IMPR)=47.391 E(VDW )=1790.770 E(ELEC)=-27218.080 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=86.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21560.670 grad(E)=0.938 E(BOND)=686.602 E(ANGL)=245.641 | | E(DIHE)=2799.216 E(IMPR)=47.679 E(VDW )=1792.316 E(ELEC)=-27221.758 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=86.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21561.321 grad(E)=2.048 E(BOND)=687.353 E(ANGL)=245.728 | | E(DIHE)=2799.043 E(IMPR)=49.509 E(VDW )=1795.421 E(ELEC)=-27228.232 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=86.764 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21562.191 grad(E)=1.094 E(BOND)=686.872 E(ANGL)=245.576 | | E(DIHE)=2799.114 E(IMPR)=47.877 E(VDW )=1794.061 E(ELEC)=-27225.448 | | E(HARM)=0.000 E(CDIH)=3.083 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= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-21564.257 grad(E)=0.664 E(BOND)=686.744 E(ANGL)=245.432 | | E(DIHE)=2798.985 E(IMPR)=47.490 E(VDW )=1795.890 E(ELEC)=-27228.712 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=86.799 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21564.560 grad(E)=0.833 E(BOND)=686.937 E(ANGL)=245.521 | | E(DIHE)=2798.919 E(IMPR)=47.635 E(VDW )=1796.935 E(ELEC)=-27230.524 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=86.872 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21566.521 grad(E)=0.623 E(BOND)=686.186 E(ANGL)=245.163 | | E(DIHE)=2798.963 E(IMPR)=47.140 E(VDW )=1798.560 E(ELEC)=-27232.584 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=86.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-21566.956 grad(E)=0.891 E(BOND)=685.925 E(ANGL)=245.106 | | E(DIHE)=2799.003 E(IMPR)=47.231 E(VDW )=1799.800 E(ELEC)=-27234.106 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=87.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21568.464 grad(E)=1.369 E(BOND)=685.242 E(ANGL)=244.937 | | E(DIHE)=2798.767 E(IMPR)=47.742 E(VDW )=1802.940 E(ELEC)=-27238.247 | | E(HARM)=0.000 E(CDIH)=3.029 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21568.704 grad(E)=0.969 E(BOND)=685.280 E(ANGL)=244.893 | | E(DIHE)=2798.827 E(IMPR)=47.218 E(VDW )=1802.074 E(ELEC)=-27237.130 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=87.092 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21570.135 grad(E)=0.970 E(BOND)=685.192 E(ANGL)=245.160 | | E(DIHE)=2798.704 E(IMPR)=47.208 E(VDW )=1804.501 E(ELEC)=-27241.121 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=87.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21570.184 grad(E)=0.808 E(BOND)=685.155 E(ANGL)=245.086 | | E(DIHE)=2798.722 E(IMPR)=47.034 E(VDW )=1804.122 E(ELEC)=-27240.509 | | E(HARM)=0.000 E(CDIH)=3.024 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21571.673 grad(E)=0.529 E(BOND)=685.230 E(ANGL)=245.206 | | E(DIHE)=2798.757 E(IMPR)=46.796 E(VDW )=1805.537 E(ELEC)=-27243.466 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=87.257 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21572.041 grad(E)=0.699 E(BOND)=685.563 E(ANGL)=245.479 | | E(DIHE)=2798.791 E(IMPR)=46.940 E(VDW )=1806.696 E(ELEC)=-27245.832 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=87.320 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21573.663 grad(E)=0.759 E(BOND)=685.172 E(ANGL)=245.035 | | E(DIHE)=2798.648 E(IMPR)=47.298 E(VDW )=1808.711 E(ELEC)=-27248.857 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=87.356 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21573.710 grad(E)=0.901 E(BOND)=685.176 E(ANGL)=244.999 | | E(DIHE)=2798.620 E(IMPR)=47.500 E(VDW )=1809.124 E(ELEC)=-27249.464 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=87.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.571 grad(E)=1.340 E(BOND)=685.085 E(ANGL)=244.589 | | E(DIHE)=2798.470 E(IMPR)=48.043 E(VDW )=1811.672 E(ELEC)=-27252.785 | | E(HARM)=0.000 E(CDIH)=3.014 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21574.835 grad(E)=0.854 E(BOND)=685.035 E(ANGL)=244.667 | | E(DIHE)=2798.518 E(IMPR)=47.474 E(VDW )=1810.830 E(ELEC)=-27251.703 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=87.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21576.288 grad(E)=0.585 E(BOND)=685.039 E(ANGL)=244.379 | | E(DIHE)=2798.445 E(IMPR)=47.086 E(VDW )=1812.405 E(ELEC)=-27253.982 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=87.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21576.626 grad(E)=0.800 E(BOND)=685.246 E(ANGL)=244.298 | | E(DIHE)=2798.395 E(IMPR)=47.180 E(VDW )=1813.637 E(ELEC)=-27255.725 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=87.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21578.049 grad(E)=0.888 E(BOND)=686.326 E(ANGL)=244.382 | | E(DIHE)=2798.302 E(IMPR)=47.220 E(VDW )=1816.069 E(ELEC)=-27260.586 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=87.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21578.061 grad(E)=0.810 E(BOND)=686.207 E(ANGL)=244.355 | | E(DIHE)=2798.309 E(IMPR)=47.137 E(VDW )=1815.860 E(ELEC)=-27260.175 | | E(HARM)=0.000 E(CDIH)=3.092 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21579.365 grad(E)=0.826 E(BOND)=687.224 E(ANGL)=244.521 | | E(DIHE)=2798.264 E(IMPR)=47.177 E(VDW )=1818.117 E(ELEC)=-27264.738 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=87.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21579.376 grad(E)=0.753 E(BOND)=687.112 E(ANGL)=244.490 | | E(DIHE)=2798.267 E(IMPR)=47.101 E(VDW )=1817.923 E(ELEC)=-27264.353 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=87.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21580.685 grad(E)=0.671 E(BOND)=687.284 E(ANGL)=244.238 | | E(DIHE)=2798.137 E(IMPR)=47.257 E(VDW )=1819.725 E(ELEC)=-27267.296 | | E(HARM)=0.000 E(CDIH)=2.980 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21580.717 grad(E)=0.781 E(BOND)=687.368 E(ANGL)=244.223 | | E(DIHE)=2798.115 E(IMPR)=47.398 E(VDW )=1820.055 E(ELEC)=-27267.827 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=86.977 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21581.895 grad(E)=0.939 E(BOND)=687.164 E(ANGL)=243.644 | | E(DIHE)=2797.995 E(IMPR)=47.867 E(VDW )=1822.145 E(ELEC)=-27270.610 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=86.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21581.912 grad(E)=0.833 E(BOND)=687.160 E(ANGL)=243.688 | | E(DIHE)=2798.007 E(IMPR)=47.722 E(VDW )=1821.916 E(ELEC)=-27270.310 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=86.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.413 grad(E)=0.583 E(BOND)=686.941 E(ANGL)=243.153 | | E(DIHE)=2797.903 E(IMPR)=47.639 E(VDW )=1823.765 E(ELEC)=-27272.723 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=86.869 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21583.517 grad(E)=0.728 E(BOND)=686.972 E(ANGL)=243.040 | | E(DIHE)=2797.870 E(IMPR)=47.820 E(VDW )=1824.410 E(ELEC)=-27273.545 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=86.854 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21584.985 grad(E)=0.726 E(BOND)=687.070 E(ANGL)=243.068 | | E(DIHE)=2797.850 E(IMPR)=47.725 E(VDW )=1826.235 E(ELEC)=-27276.795 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=86.836 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21585.043 grad(E)=0.886 E(BOND)=687.173 E(ANGL)=243.130 | | E(DIHE)=2797.847 E(IMPR)=47.850 E(VDW )=1826.687 E(ELEC)=-27277.584 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=86.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.652 grad(E)=1.252 E(BOND)=687.552 E(ANGL)=243.642 | | E(DIHE)=2797.824 E(IMPR)=48.148 E(VDW )=1828.985 E(ELEC)=-27281.615 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=86.810 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21585.996 grad(E)=0.707 E(BOND)=687.326 E(ANGL)=243.390 | | E(DIHE)=2797.831 E(IMPR)=47.625 E(VDW )=1828.112 E(ELEC)=-27280.104 | | E(HARM)=0.000 E(CDIH)=3.006 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= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-21586.967 grad(E)=0.493 E(BOND)=687.044 E(ANGL)=243.393 | | E(DIHE)=2797.787 E(IMPR)=47.402 E(VDW )=1829.012 E(ELEC)=-27281.426 | | E(HARM)=0.000 E(CDIH)=3.022 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-21587.521 grad(E)=0.619 E(BOND)=686.950 E(ANGL)=243.599 | | E(DIHE)=2797.728 E(IMPR)=47.398 E(VDW )=1830.404 E(ELEC)=-27283.423 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=86.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21588.598 grad(E)=0.858 E(BOND)=686.442 E(ANGL)=242.976 | | E(DIHE)=2797.807 E(IMPR)=47.677 E(VDW )=1832.140 E(ELEC)=-27285.482 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=86.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21588.605 grad(E)=0.792 E(BOND)=686.458 E(ANGL)=243.008 | | E(DIHE)=2797.801 E(IMPR)=47.608 E(VDW )=1832.008 E(ELEC)=-27285.329 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=86.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21589.555 grad(E)=0.745 E(BOND)=686.537 E(ANGL)=242.520 | | E(DIHE)=2797.868 E(IMPR)=47.817 E(VDW )=1833.595 E(ELEC)=-27287.760 | | E(HARM)=0.000 E(CDIH)=3.062 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21589.570 grad(E)=0.658 E(BOND)=686.503 E(ANGL)=242.558 | | E(DIHE)=2797.860 E(IMPR)=47.720 E(VDW )=1833.419 E(ELEC)=-27287.494 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=86.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21590.567 grad(E)=0.464 E(BOND)=686.802 E(ANGL)=242.584 | | E(DIHE)=2797.836 E(IMPR)=47.667 E(VDW )=1834.423 E(ELEC)=-27289.770 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=86.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-21590.904 grad(E)=0.655 E(BOND)=687.311 E(ANGL)=242.739 | | E(DIHE)=2797.816 E(IMPR)=47.911 E(VDW )=1835.454 E(ELEC)=-27292.062 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=86.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-21592.221 grad(E)=0.747 E(BOND)=687.815 E(ANGL)=243.192 | | E(DIHE)=2797.556 E(IMPR)=47.959 E(VDW )=1837.702 E(ELEC)=-27296.502 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=87.019 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21592.221 grad(E)=0.743 E(BOND)=687.810 E(ANGL)=243.188 | | E(DIHE)=2797.557 E(IMPR)=47.955 E(VDW )=1837.689 E(ELEC)=-27296.475 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=87.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21592.769 grad(E)=1.285 E(BOND)=687.853 E(ANGL)=243.415 | | E(DIHE)=2797.427 E(IMPR)=48.280 E(VDW )=1839.987 E(ELEC)=-27299.950 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=87.184 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21593.053 grad(E)=0.764 E(BOND)=687.765 E(ANGL)=243.281 | | E(DIHE)=2797.473 E(IMPR)=47.813 E(VDW )=1839.132 E(ELEC)=-27298.672 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=87.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.133 grad(E)=0.485 E(BOND)=687.508 E(ANGL)=243.163 | | E(DIHE)=2797.523 E(IMPR)=47.303 E(VDW )=1840.569 E(ELEC)=-27300.465 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=87.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21594.240 grad(E)=0.610 E(BOND)=687.496 E(ANGL)=243.178 | | E(DIHE)=2797.546 E(IMPR)=47.257 E(VDW )=1841.191 E(ELEC)=-27301.227 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=87.317 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21595.231 grad(E)=0.531 E(BOND)=687.338 E(ANGL)=242.936 | | E(DIHE)=2797.607 E(IMPR)=47.117 E(VDW )=1842.513 E(ELEC)=-27303.183 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=87.482 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21595.336 grad(E)=0.719 E(BOND)=687.362 E(ANGL)=242.882 | | E(DIHE)=2797.635 E(IMPR)=47.228 E(VDW )=1843.113 E(ELEC)=-27304.056 | | E(HARM)=0.000 E(CDIH)=2.944 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21596.239 grad(E)=0.785 E(BOND)=687.648 E(ANGL)=242.877 | | E(DIHE)=2797.555 E(IMPR)=47.435 E(VDW )=1845.086 E(ELEC)=-27307.546 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=87.796 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21596.269 grad(E)=0.658 E(BOND)=687.572 E(ANGL)=242.857 | | E(DIHE)=2797.567 E(IMPR)=47.300 E(VDW )=1844.786 E(ELEC)=-27307.024 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=87.759 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21597.289 grad(E)=0.538 E(BOND)=687.726 E(ANGL)=242.831 | | E(DIHE)=2797.427 E(IMPR)=47.292 E(VDW )=1846.216 E(ELEC)=-27309.589 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=87.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21597.396 grad(E)=0.721 E(BOND)=687.887 E(ANGL)=242.875 | | E(DIHE)=2797.366 E(IMPR)=47.470 E(VDW )=1846.860 E(ELEC)=-27310.727 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=87.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21598.314 grad(E)=0.808 E(BOND)=688.163 E(ANGL)=242.602 | | E(DIHE)=2797.227 E(IMPR)=47.593 E(VDW )=1848.866 E(ELEC)=-27313.779 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=88.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21598.347 grad(E)=0.672 E(BOND)=688.084 E(ANGL)=242.622 | | E(DIHE)=2797.248 E(IMPR)=47.464 E(VDW )=1848.549 E(ELEC)=-27313.303 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=88.085 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.302 grad(E)=0.520 E(BOND)=687.885 E(ANGL)=242.102 | | E(DIHE)=2797.251 E(IMPR)=47.547 E(VDW )=1849.909 E(ELEC)=-27315.018 | | E(HARM)=0.000 E(CDIH)=2.880 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21599.325 grad(E)=0.603 E(BOND)=687.884 E(ANGL)=242.031 | | E(DIHE)=2797.252 E(IMPR)=47.646 E(VDW )=1850.161 E(ELEC)=-27315.330 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=88.154 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21600.287 grad(E)=0.491 E(BOND)=687.538 E(ANGL)=241.805 | | E(DIHE)=2797.309 E(IMPR)=47.496 E(VDW )=1851.452 E(ELEC)=-27316.900 | | E(HARM)=0.000 E(CDIH)=2.866 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21600.336 grad(E)=0.607 E(BOND)=687.506 E(ANGL)=241.779 | | E(DIHE)=2797.327 E(IMPR)=47.561 E(VDW )=1851.824 E(ELEC)=-27317.344 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=88.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21600.801 grad(E)=1.158 E(BOND)=687.702 E(ANGL)=242.155 | | E(DIHE)=2797.265 E(IMPR)=47.969 E(VDW )=1853.548 E(ELEC)=-27320.388 | | E(HARM)=0.000 E(CDIH)=2.879 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-21600.993 grad(E)=0.721 E(BOND)=687.576 E(ANGL)=241.984 | | E(DIHE)=2797.285 E(IMPR)=47.579 E(VDW )=1852.938 E(ELEC)=-27319.323 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=88.096 | | 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= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-21601.877 grad(E)=0.439 E(BOND)=687.914 E(ANGL)=242.319 | | E(DIHE)=2797.206 E(IMPR)=47.334 E(VDW )=1854.069 E(ELEC)=-27321.616 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=88.019 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21601.997 grad(E)=0.552 E(BOND)=688.193 E(ANGL)=242.565 | | E(DIHE)=2797.167 E(IMPR)=47.364 E(VDW )=1854.676 E(ELEC)=-27322.828 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=87.980 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21602.848 grad(E)=0.440 E(BOND)=688.257 E(ANGL)=242.437 | | E(DIHE)=2797.184 E(IMPR)=47.322 E(VDW )=1855.619 E(ELEC)=-27324.392 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=87.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.056 grad(E)=0.657 E(BOND)=688.467 E(ANGL)=242.440 | | E(DIHE)=2797.201 E(IMPR)=47.461 E(VDW )=1856.384 E(ELEC)=-27325.634 | | E(HARM)=0.000 E(CDIH)=2.819 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21603.309 grad(E)=1.150 E(BOND)=688.578 E(ANGL)=242.367 | | E(DIHE)=2797.220 E(IMPR)=47.814 E(VDW )=1858.088 E(ELEC)=-27327.820 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=87.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21603.657 grad(E)=0.587 E(BOND)=688.464 E(ANGL)=242.352 | | E(DIHE)=2797.210 E(IMPR)=47.329 E(VDW )=1857.345 E(ELEC)=-27326.878 | | E(HARM)=0.000 E(CDIH)=2.818 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.396 grad(E)=0.397 E(BOND)=688.301 E(ANGL)=242.250 | | E(DIHE)=2797.182 E(IMPR)=47.175 E(VDW )=1858.076 E(ELEC)=-27327.845 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=87.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.706 grad(E)=0.515 E(BOND)=688.318 E(ANGL)=242.270 | | E(DIHE)=2797.154 E(IMPR)=47.164 E(VDW )=1858.961 E(ELEC)=-27328.988 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=87.532 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21605.619 grad(E)=0.548 E(BOND)=688.881 E(ANGL)=242.502 | | E(DIHE)=2797.173 E(IMPR)=47.276 E(VDW )=1860.155 E(ELEC)=-27331.946 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=87.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21605.635 grad(E)=0.626 E(BOND)=689.007 E(ANGL)=242.561 | | E(DIHE)=2797.177 E(IMPR)=47.344 E(VDW )=1860.339 E(ELEC)=-27332.394 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=87.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21605.926 grad(E)=1.125 E(BOND)=689.729 E(ANGL)=242.916 | | E(DIHE)=2797.150 E(IMPR)=47.797 E(VDW )=1861.764 E(ELEC)=-27335.519 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=87.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21606.186 grad(E)=0.616 E(BOND)=689.377 E(ANGL)=242.737 | | E(DIHE)=2797.160 E(IMPR)=47.338 E(VDW )=1861.179 E(ELEC)=-27334.249 | | E(HARM)=0.000 E(CDIH)=2.886 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21606.926 grad(E)=0.406 E(BOND)=689.365 E(ANGL)=242.751 | | E(DIHE)=2797.129 E(IMPR)=47.161 E(VDW )=1861.988 E(ELEC)=-27335.537 | | E(HARM)=0.000 E(CDIH)=2.871 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21607.056 grad(E)=0.536 E(BOND)=689.454 E(ANGL)=242.817 | | E(DIHE)=2797.114 E(IMPR)=47.215 E(VDW )=1862.502 E(ELEC)=-27336.340 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=87.320 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21607.858 grad(E)=0.448 E(BOND)=689.053 E(ANGL)=242.683 | | E(DIHE)=2797.174 E(IMPR)=46.973 E(VDW )=1863.399 E(ELEC)=-27337.323 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=87.296 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21607.899 grad(E)=0.553 E(BOND)=688.996 E(ANGL)=242.679 | | E(DIHE)=2797.193 E(IMPR)=46.990 E(VDW )=1863.654 E(ELEC)=-27337.597 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=87.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21608.342 grad(E)=0.932 E(BOND)=688.813 E(ANGL)=242.841 | | E(DIHE)=2797.233 E(IMPR)=47.225 E(VDW )=1864.680 E(ELEC)=-27339.382 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=87.327 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21608.470 grad(E)=0.607 E(BOND)=688.824 E(ANGL)=242.755 | | E(DIHE)=2797.219 E(IMPR)=46.969 E(VDW )=1864.347 E(ELEC)=-27338.810 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=87.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.160 grad(E)=0.402 E(BOND)=688.902 E(ANGL)=243.055 | | E(DIHE)=2797.258 E(IMPR)=46.758 E(VDW )=1864.972 E(ELEC)=-27340.381 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=87.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21609.190 grad(E)=0.481 E(BOND)=688.963 E(ANGL)=243.160 | | E(DIHE)=2797.269 E(IMPR)=46.776 E(VDW )=1865.136 E(ELEC)=-27340.786 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=87.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.847 grad(E)=0.355 E(BOND)=689.029 E(ANGL)=243.190 | | E(DIHE)=2797.287 E(IMPR)=46.749 E(VDW )=1865.576 E(ELEC)=-27341.984 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=87.413 | | 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.017 grad(E)=0.513 E(BOND)=689.209 E(ANGL)=243.295 | | E(DIHE)=2797.306 E(IMPR)=46.874 E(VDW )=1865.949 E(ELEC)=-27342.974 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=87.443 | | 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= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-21610.588 grad(E)=0.768 E(BOND)=689.205 E(ANGL)=242.875 | | E(DIHE)=2797.369 E(IMPR)=47.144 E(VDW )=1866.731 E(ELEC)=-27344.288 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=87.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21610.648 grad(E)=0.574 E(BOND)=689.162 E(ANGL)=242.945 | | E(DIHE)=2797.353 E(IMPR)=46.965 E(VDW )=1866.543 E(ELEC)=-27343.979 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=87.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.191 grad(E)=0.630 E(BOND)=689.139 E(ANGL)=242.482 | | E(DIHE)=2797.463 E(IMPR)=46.969 E(VDW )=1867.140 E(ELEC)=-27344.778 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=87.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21611.202 grad(E)=0.547 E(BOND)=689.126 E(ANGL)=242.529 | | E(DIHE)=2797.449 E(IMPR)=46.919 E(VDW )=1867.065 E(ELEC)=-27344.681 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=87.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.792 grad(E)=0.462 E(BOND)=689.287 E(ANGL)=242.298 | | E(DIHE)=2797.566 E(IMPR)=46.778 E(VDW )=1867.531 E(ELEC)=-27345.646 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=87.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21611.812 grad(E)=0.550 E(BOND)=689.348 E(ANGL)=242.263 | | E(DIHE)=2797.592 E(IMPR)=46.811 E(VDW )=1867.634 E(ELEC)=-27345.857 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=87.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21612.368 grad(E)=0.580 E(BOND)=689.862 E(ANGL)=242.407 | | E(DIHE)=2797.696 E(IMPR)=46.792 E(VDW )=1868.147 E(ELEC)=-27347.666 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=87.557 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21612.372 grad(E)=0.532 E(BOND)=689.810 E(ANGL)=242.389 | | E(DIHE)=2797.687 E(IMPR)=46.762 E(VDW )=1868.105 E(ELEC)=-27347.521 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=87.555 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21613.024 grad(E)=0.409 E(BOND)=690.251 E(ANGL)=242.710 | | E(DIHE)=2797.727 E(IMPR)=46.489 E(VDW )=1868.515 E(ELEC)=-27349.126 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=87.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21613.063 grad(E)=0.511 E(BOND)=690.437 E(ANGL)=242.837 | | E(DIHE)=2797.741 E(IMPR)=46.484 E(VDW )=1868.647 E(ELEC)=-27349.626 | | E(HARM)=0.000 E(CDIH)=2.866 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21613.577 grad(E)=0.692 E(BOND)=690.600 E(ANGL)=242.808 | | E(DIHE)=2797.789 E(IMPR)=46.546 E(VDW )=1869.034 E(ELEC)=-27350.751 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=87.501 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21613.596 grad(E)=0.576 E(BOND)=690.554 E(ANGL)=242.800 | | E(DIHE)=2797.781 E(IMPR)=46.471 E(VDW )=1868.971 E(ELEC)=-27350.573 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=87.509 | | 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 805743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.227 grad(E)=0.380 E(BOND)=690.408 E(ANGL)=242.621 | | E(DIHE)=2797.788 E(IMPR)=46.467 E(VDW )=1869.222 E(ELEC)=-27351.064 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=87.439 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21614.249 grad(E)=0.448 E(BOND)=690.408 E(ANGL)=242.603 | | E(DIHE)=2797.790 E(IMPR)=46.526 E(VDW )=1869.281 E(ELEC)=-27351.174 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=87.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.815 grad(E)=0.328 E(BOND)=690.099 E(ANGL)=242.604 | | E(DIHE)=2797.768 E(IMPR)=46.627 E(VDW )=1869.382 E(ELEC)=-27351.494 | | E(HARM)=0.000 E(CDIH)=2.837 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.958 grad(E)=0.467 E(BOND)=689.969 E(ANGL)=242.676 | | E(DIHE)=2797.753 E(IMPR)=46.812 E(VDW )=1869.471 E(ELEC)=-27351.751 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=87.313 | | 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= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-21615.103 grad(E)=1.081 E(BOND)=690.003 E(ANGL)=243.255 | | E(DIHE)=2797.775 E(IMPR)=47.338 E(VDW )=1869.569 E(ELEC)=-27353.129 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=87.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0002 ----------------------- | Etotal =-21615.353 grad(E)=0.566 E(BOND)=689.941 E(ANGL)=242.968 | | E(DIHE)=2797.764 E(IMPR)=46.879 E(VDW )=1869.522 E(ELEC)=-27352.521 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=87.270 | | 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= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-21615.883 grad(E)=0.347 E(BOND)=690.043 E(ANGL)=243.267 | | E(DIHE)=2797.779 E(IMPR)=46.770 E(VDW )=1869.571 E(ELEC)=-27353.441 | | E(HARM)=0.000 E(CDIH)=2.886 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21615.954 grad(E)=0.435 E(BOND)=690.157 E(ANGL)=243.462 | | E(DIHE)=2797.789 E(IMPR)=46.808 E(VDW )=1869.601 E(ELEC)=-27353.919 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=87.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21616.451 grad(E)=0.343 E(BOND)=690.074 E(ANGL)=243.286 | | E(DIHE)=2797.795 E(IMPR)=46.833 E(VDW )=1869.684 E(ELEC)=-27354.256 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=87.225 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21616.541 grad(E)=0.489 E(BOND)=690.091 E(ANGL)=243.217 | | E(DIHE)=2797.803 E(IMPR)=46.954 E(VDW )=1869.742 E(ELEC)=-27354.471 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=87.224 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21616.857 grad(E)=0.744 E(BOND)=689.891 E(ANGL)=242.915 | | E(DIHE)=2797.896 E(IMPR)=46.978 E(VDW )=1869.884 E(ELEC)=-27354.566 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=87.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21616.942 grad(E)=0.486 E(BOND)=689.919 E(ANGL)=242.989 | | E(DIHE)=2797.866 E(IMPR)=46.848 E(VDW )=1869.837 E(ELEC)=-27354.537 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=87.257 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.409 grad(E)=0.361 E(BOND)=689.784 E(ANGL)=242.770 | | E(DIHE)=2797.938 E(IMPR)=46.684 E(VDW )=1869.909 E(ELEC)=-27354.708 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=87.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21617.424 grad(E)=0.424 E(BOND)=689.777 E(ANGL)=242.737 | | E(DIHE)=2797.955 E(IMPR)=46.694 E(VDW )=1869.926 E(ELEC)=-27354.743 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=87.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.922 grad(E)=0.311 E(BOND)=689.986 E(ANGL)=242.743 | | E(DIHE)=2798.044 E(IMPR)=46.543 E(VDW )=1869.971 E(ELEC)=-27355.532 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=87.406 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21617.998 grad(E)=0.423 E(BOND)=690.171 E(ANGL)=242.790 | | E(DIHE)=2798.098 E(IMPR)=46.541 E(VDW )=1870.002 E(ELEC)=-27355.980 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=87.446 | | 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= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-21618.431 grad(E)=0.636 E(BOND)=690.623 E(ANGL)=242.836 | | E(DIHE)=2798.105 E(IMPR)=46.742 E(VDW )=1870.089 E(ELEC)=-27357.197 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=87.499 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21618.458 grad(E)=0.507 E(BOND)=690.509 E(ANGL)=242.810 | | E(DIHE)=2798.103 E(IMPR)=46.641 E(VDW )=1870.071 E(ELEC)=-27356.962 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=87.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.848 grad(E)=0.510 E(BOND)=690.701 E(ANGL)=242.712 | | E(DIHE)=2798.119 E(IMPR)=46.550 E(VDW )=1870.174 E(ELEC)=-27357.443 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=87.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21618.858 grad(E)=0.438 E(BOND)=690.663 E(ANGL)=242.717 | | E(DIHE)=2798.117 E(IMPR)=46.524 E(VDW )=1870.159 E(ELEC)=-27357.380 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=87.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.232 grad(E)=0.378 E(BOND)=690.541 E(ANGL)=242.484 | | E(DIHE)=2798.150 E(IMPR)=46.399 E(VDW )=1870.219 E(ELEC)=-27357.369 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=87.460 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21619.258 grad(E)=0.484 E(BOND)=690.521 E(ANGL)=242.418 | | E(DIHE)=2798.163 E(IMPR)=46.417 E(VDW )=1870.241 E(ELEC)=-27357.364 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=87.450 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.680 grad(E)=0.393 E(BOND)=690.482 E(ANGL)=242.194 | | E(DIHE)=2798.174 E(IMPR)=46.358 E(VDW )=1870.285 E(ELEC)=-27357.524 | | E(HARM)=0.000 E(CDIH)=2.951 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21619.682 grad(E)=0.415 E(BOND)=690.485 E(ANGL)=242.184 | | E(DIHE)=2798.175 E(IMPR)=46.368 E(VDW )=1870.288 E(ELEC)=-27357.533 | | E(HARM)=0.000 E(CDIH)=2.955 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21620.102 grad(E)=0.321 E(BOND)=690.664 E(ANGL)=242.240 | | E(DIHE)=2798.156 E(IMPR)=46.378 E(VDW )=1870.279 E(ELEC)=-27358.118 | | E(HARM)=0.000 E(CDIH)=2.929 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21620.161 grad(E)=0.439 E(BOND)=690.806 E(ANGL)=242.301 | | E(DIHE)=2798.148 E(IMPR)=46.464 E(VDW )=1870.277 E(ELEC)=-27358.432 | | E(HARM)=0.000 E(CDIH)=2.918 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21620.483 grad(E)=0.614 E(BOND)=691.034 E(ANGL)=242.582 | | E(DIHE)=2798.147 E(IMPR)=46.582 E(VDW )=1870.282 E(ELEC)=-27359.345 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=87.352 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21620.522 grad(E)=0.450 E(BOND)=690.955 E(ANGL)=242.497 | | E(DIHE)=2798.146 E(IMPR)=46.478 E(VDW )=1870.279 E(ELEC)=-27359.121 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=87.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21620.911 grad(E)=0.351 E(BOND)=690.794 E(ANGL)=242.553 | | E(DIHE)=2798.165 E(IMPR)=46.469 E(VDW )=1870.285 E(ELEC)=-27359.450 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=87.377 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21620.913 grad(E)=0.378 E(BOND)=690.789 E(ANGL)=242.562 | | E(DIHE)=2798.167 E(IMPR)=46.484 E(VDW )=1870.286 E(ELEC)=-27359.477 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=87.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.305 grad(E)=0.267 E(BOND)=690.298 E(ANGL)=242.398 | | E(DIHE)=2798.158 E(IMPR)=46.431 E(VDW )=1870.283 E(ELEC)=-27359.213 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=87.411 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21621.379 grad(E)=0.366 E(BOND)=690.034 E(ANGL)=242.328 | | E(DIHE)=2798.154 E(IMPR)=46.468 E(VDW )=1870.285 E(ELEC)=-27359.037 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=87.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-21621.804 grad(E)=0.502 E(BOND)=689.800 E(ANGL)=242.324 | | E(DIHE)=2798.128 E(IMPR)=46.617 E(VDW )=1870.198 E(ELEC)=-27359.213 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=87.458 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21621.804 grad(E)=0.493 E(BOND)=689.802 E(ANGL)=242.323 | | E(DIHE)=2798.128 E(IMPR)=46.611 E(VDW )=1870.199 E(ELEC)=-27359.210 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=87.458 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.039 grad(E)=0.597 E(BOND)=689.976 E(ANGL)=242.578 | | E(DIHE)=2798.101 E(IMPR)=46.735 E(VDW )=1870.084 E(ELEC)=-27359.817 | | E(HARM)=0.000 E(CDIH)=2.832 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21622.098 grad(E)=0.383 E(BOND)=689.901 E(ANGL)=242.485 | | E(DIHE)=2798.109 E(IMPR)=46.604 E(VDW )=1870.118 E(ELEC)=-27359.630 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=87.468 | | 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 | ------------------------------------------------------------------------------- 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= 2.771 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.671 E(NOE)= 22.538 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.771 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.671 E(NOE)= 22.538 NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.771 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.671 E(NOE)= 22.538 NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.876 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.356 E(NOE)= 6.335 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.771 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.671 E(NOE)= 22.538 NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.893 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.442 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.202 E(NOE)= 2.033 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.244 E(NOE)= 2.987 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.505 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.235 E(NOE)= 2.756 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.410 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.240 E(NOE)= 2.884 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.876 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.356 E(NOE)= 6.335 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.771 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.671 E(NOE)= 22.538 NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.926 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.126 E(NOE)= 0.797 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.903 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.103 E(NOE)= 0.529 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.844 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.944 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.144 E(NOE)= 1.039 ========== 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)= 0.723 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.893 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.256 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.442 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.202 E(NOE)= 2.033 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.616 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.166 E(NOE)= 1.381 ========== 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)= 2.987 ========== 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)= 0.907 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.592 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.142 E(NOE)= 1.006 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.508 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.489 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.189 E(NOE)= 1.794 ========== spectrum 1 restraint 180 ========== set-i-atoms 120 ALA HA set-j-atoms 123 LEU HN R= 3.001 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.577 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.505 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.235 E(NOE)= 2.756 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.689 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.139 E(NOE)= 0.961 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.866 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.410 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.240 E(NOE)= 2.884 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.915 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.145 E(NOE)= 1.048 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.166 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.894 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.184 E(NOE)= 1.691 ========== spectrum 1 restraint 338 ========== set-i-atoms 97 PHE HB2 set-j-atoms 104 LEU HB2 R= 5.013 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.568 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.470 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.110 E(NOE)= 0.601 ========== spectrum 1 restraint 668 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB1 R= 3.811 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.183 E(NOE)= 1.671 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.576 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.126 E(NOE)= 0.794 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.605 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.125 E(NOE)= 0.775 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.330 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.174 E(NOE)= 1.507 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.534 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.263 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.183 E(NOE)= 1.672 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.143 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.876 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.356 E(NOE)= 6.335 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.335 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.195 E(NOE)= 1.908 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.737 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.167 E(NOE)= 1.395 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.771 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.671 E(NOE)= 22.538 ========== 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)= 1.373 NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 41 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(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 $RMS_NOE set to 0.345204E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.503 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.502643 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.267 1.329 -0.062 0.963 250.000 ( 39 N | 39 CA ) 1.399 1.458 -0.059 0.876 250.000 ( 39 C | 40 N ) 1.269 1.329 -0.060 0.892 250.000 ( 97 N | 97 CA ) 1.404 1.458 -0.054 0.737 250.000 ( 97 CA | 97 C ) 1.471 1.525 -0.054 0.726 250.000 ( 98 N | 98 CA ) 1.400 1.458 -0.058 0.836 250.000 ( 97 C | 98 N ) 1.264 1.329 -0.065 1.041 250.000 ( 99 CA | 99 C ) 1.470 1.525 -0.055 0.753 250.000 ( 98 C | 99 N ) 1.274 1.329 -0.055 0.746 250.000 ( 104 N | 104 CA ) 1.366 1.458 -0.092 2.115 250.000 ( 105 CA | 105 C ) 1.468 1.525 -0.057 0.824 250.000 ( 106 N | 106 CA ) 1.407 1.458 -0.051 0.655 250.000 ( 105 C | 106 N ) 1.271 1.329 -0.058 0.852 250.000 ( 111 CG | 111 CD ) 1.464 1.520 -0.056 0.785 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 14 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188515E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 14.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 HN | 30 N | 30 CA ) 114.116 119.237 -5.121 0.399 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.865 109.283 -5.418 0.447 50.000 ( 31 HN | 31 N | 31 CA ) 113.455 119.237 -5.781 0.509 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.687 109.283 -5.596 0.477 50.000 ( 30 C | 31 N | 31 HN ) 124.989 119.249 5.740 0.502 50.000 ( 37 CB | 37 OG | 37 HG ) 103.362 109.497 -6.135 0.573 50.000 ( 40 N | 40 CA | 40 HA ) 102.466 108.051 -5.585 0.475 50.000 ( 40 HA | 40 CA | 40 C ) 114.564 108.991 5.573 0.473 50.000 ( 46 CA | 46 CB | 46 HB ) 101.494 108.278 -6.783 0.701 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.667 120.002 -5.334 0.433 50.000 ( 100 N | 100 CA | 100 HA ) 98.987 108.051 -9.064 1.251 50.000 ( 100 HA | 100 CA | 100 C ) 114.082 108.991 5.091 0.395 50.000 ( 104 HN | 104 N | 104 CA ) 110.084 119.237 -9.153 1.276 50.000 ( 104 CB | 104 CG | 104 HG ) 95.049 109.249 -14.200 3.071 50.000 ( 104 HG | 104 CG | 104 CD1 ) 115.006 108.128 6.878 0.721 50.000 ( 103 C | 104 N | 104 HN ) 127.650 119.249 8.401 1.075 50.000 ( 104 C | 105 N | 105 HN ) 124.261 119.249 5.012 0.383 50.000 ( 106 CB | 106 CG | 106 HG1 ) 103.333 108.724 -5.391 0.443 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.162 109.283 -7.121 0.772 50.000 ( 123 CB | 123 CG | 123 HG ) 101.029 109.249 -8.219 1.029 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.096 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09590 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 173.152 180.000 6.848 1.429 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.087 180.000 -5.913 1.065 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 172.767 180.000 7.233 1.593 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 3 RMS deviation= 1.031 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.03114 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 3.00000 (real) X-PLOR> X-PLOR> if ($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 $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5860 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5860 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11038 exclusions, 5043 interactions(1-4) and 5995 GB exclusions NBONDS: found 202152 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4438.237 grad(E)=2.454 E(BOND)=64.189 E(ANGL)=191.780 | | E(DIHE)=559.622 E(IMPR)=46.604 E(VDW )=-544.966 E(ELEC)=-4845.781 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=87.468 | | 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 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1960 atoms have been selected out of 5860 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_19.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 5860 current= 0 HEAP: maximum use= 2730861 current use= 822672 X-PLOR: total CPU time= 3343.1199 s X-PLOR: entry time at 16:32:57 10-Sep-04 X-PLOR: exit time at 17:28:43 10-Sep-04